(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 425464
• 分子式: C27H25ClF2N4OS
• 平均质量: 527.0284064
• 单一同位素质量: 526.14056656
• SMILES: N1(Cc2c(F)cccc2Cl)[C@H](C(=O)NCCc2cc(F)ccc2)C[C@@H](Sc2nc3c([nH]2)cccc3)C1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1Cl)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H25ClF2N4OS/c28-21-7-4-8-22(30)20(21)16-34-15-19(36-27-32-23-9-1-2-10-24(23)33-27)14-25(34)26(35)31-12-11-17-5-3-6-18(29)13-17/h1-10,13,19,25H,11-12,14-16H2,(H,31,35)(H,32,33)/t19-,25+/m1/s1
• InChIKey: XZSWECPGCRRPES-CLOONOSVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(2-chloro-6-fluorobenzyl)-N-[2-(3-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.434866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.2297187
• LogD (pH = 7.4): 5.9621944
• Log P: 5.9870367
• 摩尔折射率: 139.7284 cm^3
• 极化性: 54.81746 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.45
• LOG S: -7.14
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8