![C42H52N5O9P Citidino, N-acetil-5′ -O- [bis(4-metoxifenil)fenilmetil]-2′ -O-metil-, 3′ – [2-cianoetil N,N-bis(1-metiletil)fosforamidito] ( ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C42H52N5O9P Citidino, N-acetil-5′ -O- [bis(4-metoxifenil)fenilmetil]-2′ -O-metil-, 3′ – [2-cianoetil N,N-bis(1-metiletil)fosforamidito] ( ACI)
CAS-Registra Numero
199593-09-4
| Ŝlosilaj Fizikaj Propraĵoj | Valoro | Kondiĉo |
| Molekula pezo | 801.87 | - |
| pKa (Antaŭvidita) | 10,18±0,20 | Plej Acida Temp: 25 °C |
Kanonaj RIDETOJ
N#CCCOP(OC1C(OC(N2C=CC(= NC2=O)NC(=O)C)C1OC)COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5 =CC=C(OC)C=C5)N(C(C)C)C(C)C
Isomeraj RIDETOJ
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OC)[C@@ H](O1)N2C(=O)N=C(NC(C)=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC =C(OC)C=C4 )C5=CC=CC=C5
InChI
InChI= 1S/C42H52N5O9P/c1-28(2)47(29(3)4)57(54-26-12-24-43)56-38-36(55-40(39(38)52-8) 46-25-23-37(44-30(5)48)45-41(46)49)27-53 -42(31-13-10-9-11-14-31,32-15-19- 34(50-6)20-16-32)33-17-21-35(51-7)22-18-33/h9-11,13-23,25,28-29,36,38-40H, 12,26-27H2,1-8H3,( H,44,45,48,49)/t36-,38-,39-,40-,57?/m1/s1
InChI Ŝlosilo
WNWUMIPFLOKTEZ-UAQIPLLRSA-N
1 Alia Nomo por ĉi tiu Substanco
Citidino,N-acetilo-5′ -O- [bis(4-metoxifenil)fenilmetil]-2′ -O-metil-, 3′ - [2-cianoetil bis(1-metiletil)fosforamidito] (9CI)
Disponeblaj posedaĵoj
Biologia
Kemiaĵo
Lipinski
Strukturo Rilata
| Proprieto | Valoro | Kondiĉo | Fonto |
| Biokoncentra Faktoro | 4.77 | pH 1; Temperaturo: 25 °C | (1) ACD |
| Biokoncentra Faktoro | 50.1 | pH 2; Temperaturo: 25 °C | (1) ACD |
| Biokoncentra Faktoro | 2190 | pH 3; Temperaturo: 25 °C | (1) ACD |
| Biokoncentra Faktoro | 21700 | pH 4; Temperaturo: 25 °C | (1) ACD |
| Biokoncentra Faktoro | 35700 | pH 5; Temperaturo: 25 °C | (1) ACD |
| Biokoncentra Faktoro | 37800 | pH 6; Temperaturo: 25 °C | (1) ACD |
| Biokoncentra Faktoro | 37900 | pH 7; Temperaturo: 25 °C | (1) ACD |
| Biokoncentra Faktoro | 37300 | pH 8; Temperaturo: 25 °C | (1) ACD |
| Biokoncentra Faktoro | 31400 | pH 9; Temperaturo: 25 °C | (1) ACD |
| Biokoncentra Faktoro | 12300 | pH 10; Temperaturo: 25 °C | (1) ACD |
(1) Kalkulite uzante Advanced Chemistry Development (ACD/Labs) Programaro V11.02 (© 1994-2023 ACD/Labs)
| Propraĵo Valoro Kondiĉo Fonto |
| Koc 8,29 pH 1; Temp: 25 °C (1) ACD |
| Koc 87,1 pH 2; Temp: 25 °C (1) ACD |
| Koc 3800 pH 3; Temp: 25 °C (1) ACD |
| Koc 37700 pH 4; Temp: 25 °C (1) ACD |
| Koc 62000 pH 5; Temp: 25 °C (1) ACD |
| Koc 65700 pH 6; Temp: 25 °C (1) ACD |
| Koc 65900 pH 7; Temp: 25 °C (1) ACD |
| Koc 64700 pH 8; Temp: 25 °C (1) ACD |
| Koc 54500 pH 9; Temp: 25 °C (1) ACD |
| Koc 21400 pH 10; Temp: 25 °C (1) ACD |
| logD 2,43 pH 1; Temp: 25 °C (1) ACD |
| logD 3,45 pH 2; Temp: 25 °C (1) ACD |
| logD 5,09 pH 3; Temp: 25 °C (1) ACD |
| Proprieto | Valoro | Kondiĉo | Fonto |
| logD | 6.09 | pH 4; Temperaturo: 25 °C | (1) ACD |
| logD | 6.30 | pH 5; Temperaturo: 25 °C | (1) ACD |
| logD | 6.33 | pH 6; Temperaturo: 25 °C | (1) ACD |
| logD | 6.33 | pH 7; Temperaturo: 25 °C | (1) ACD |
| logD | 6.32 | pH 8; Temperaturo: 25 °C | (1) ACD |
| logD | 6.25 | pH 9; Temperaturo: 25 °C | (1) ACD |
| logD | 5.84 | pH 10; Temperaturo: 25 °C | (1) ACD |
| logP | 6,329±0,771 | Temperaturo: 25 °C | (1) ACD |
| Masa Propra Solveco | 1,8 x 10-4 g/L | Temperaturo: 25 °C | (1) ACD |
| Masa Solveco | 1,4 g/L | pH 1; Temperaturo: 25 °C | (1) ACD |
| Masa Solveco | 0,14 g/L | pH 2; Temperaturo: 25 °C | (1) ACD |
| Masa Solveco | 3,1 x 10-3 g/L | pH 3; Temperaturo: 25 °C | (1) ACD |
| Masa Solveco | 3,2 x 10-4 g/L | pH 4; Temperaturo: 25 °C | (1) ACD |
| Masa Solveco | 1,9 x 10-4 g/L | pH 5; Temperaturo: 25 °C | (1) ACD |
| Masa Solveco | 1,8 x 10-4 g/L | pH 6; Temperaturo: 25 °C | (1) ACD |
| Masa Solveco | 1,8 x 10-4 g/L | pH 7; Temperaturo: 25 °C | (1) ACD |
| Masa Solveco | 1,8 x 10-4 g/L | pH 8; Temperaturo: 25 °C | (1) ACD |
| Masa Solveco | 2,2 x 10-4 g/L | pH 9; Temperaturo: 25 °C | (1) ACD |
| Masa Solveco | 5,6 x 10-4 g/L | pH 10; Temperaturo: 25 °C | (1) ACD |
| Masa Solveco | 1,8 x 10-4 g/L | Nebufrita Akvo pH 7.00; Temperaturo: 25 °C | (1) ACD |
| Molara Intrinseka Solvebleco | 2,3 x 10-7 mol/L | Temperaturo: 25 °C | (1) ACD |
| Molara Solvebleco | 1,8 x 10-3 mol/L | pH 1; Temperaturo: 25 °C | (1) ACD |
| Molara Solvebleco | 1,7 x 10-4 mol/L | pH 2; Temperaturo: 25 °C | (1) ACD |
| Molara Solvebleco | 3,9 x 10-6 mol/L | pH 3; Temperaturo: 25 °C | (1) ACD |
| Molara Solvebleco | 4,0 x 10-7 mol/L | pH 4; Temperaturo: 25 °C | (1) ACD |
| Molara Solvebleco | 2,4 x 10-7 mol/L | pH 5; Temperaturo: 25 °C | (1) ACD |
| Molara Solvebleco | 2,3 x 10-7 mol/L | pH 6; Temperaturo: 25 °C | (1) ACD |
| Molara Solvebleco | 2,3 x 10-7 mol/L | pH 7; Temperaturo: 25 °C | (1) ACD |
| Molara Solvebleco | 2,3 x 10-7 mol/L | pH 8; Temperaturo: 25 °C | (1) ACD |
| Molara Solvebleco | 2,8 x 10-7 mol/L | pH 9; Temperaturo: 25 °C | (1) ACD |
| Molara Solvebleco | 7,0 x 10-7 mol/L | pH 10; Temperaturo: 25 °C | (1) ACD |
| Molara Solvebleco | 2,3 x 10-7 mol/L | Nebufrita Akvo pH 7.00; Temperaturo: 25 °C | (1) ACD |
| Proprieto | Valoro | Kondiĉo | Fonto |
| Molekula pezo | 801.87 | ||
| pKa | 10,18±0,20 | Plej Acida Temp: 25 °C | (1) ACD |
| pKa | 3,57±0,20 | Plej Baza Temperaturo: 25 °C | (1) ACD |
(1) Kalkulite uzante Advanced Chemistry Development (ACD/Labs) Programaro V11.02 (© 1994-2023 ACD/Labs)
| Proprieto | Valoro | Kondiĉo | Fonto |
| Libere Rotacieblaj Obligacioj | 18 | (1) ACD | |
| H Akceptantoj | 14 | (1) ACD | |
| H Donantoj | 1 | (1) ACD | |
| H Sumo de donacanto/akceptanto | 15 | (1) ACD | |
| logP | 6,329±0,771 | Temperaturo: 25 °C | (1) ACD |
| Molekula pezo | 801.87 |
(1) Kalkulite uzante Advanced Chemistry Development (ACD/Labs) Programaro V11.02 (© 1994-2023 ACD/Labs)
| Proprieto | Valoro | Kondiĉo Fonto |
| Polusa Surfacareo | 167 A2 | (1) ACD |
(1) Kalkulite uzante Advanced Chemistry Development (ACD/Labs) Programaro V11.02 (© 1994-2023 ACD/Labs)
Spektro haveblaj
1H NMR
13C NMR
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