(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 624144
• 分子式: C28H27F3N4O2S
• 平均质量: 540.5997896
• 单一同位素质量: 540.18068178
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(F)(F)F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H27F3N4O2S/c1-37-25-9-5-2-6-19(25)15-32-26(36)24-14-21(38-27-33-22-7-3-4-8-23(22)34-27)17-35(24)16-18-10-12-20(13-11-18)28(29,30)31/h2-13,21,24H,14-17H2,1H3,(H,32,36)(H,33,34)/t21-,24+/m1/s1
• InChIKey: SXCJAVKBSAZCFU-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(2-methoxybenzyl)-1-[4-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.724852
• LogD (pH = 7.4): 5.2768245
• Log P: 5.529104
• 摩尔折射率: 142.1727 cm^3
• 极化性: 55.230618 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.04
• LOG S: -7.07
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7