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

• ChemBase编号: 316855
• 分子式: C23H23F3N4O2S
• 平均质量: 476.5145296
• 单一同位素质量: 476.14938166
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(OC(F)(F)F)cc1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)OC(F)(F)F)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C23H23F3N4O2S/c24-23(25,26)32-16-9-5-14(6-10-16)12-30-13-17(11-20(30)21(31)27-15-7-8-15)33-22-28-18-3-1-2-4-19(18)29-22/h1-6,9-10,15,17,20H,7-8,11-13H2,(H,27,31)(H,28,29)/t17-,20+/m1/s1
• InChIKey: SBKHKDQVURRWIZ-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.13197
• LogD (pH = 7.4): 4.70775
• Log P: 4.98113
• 摩尔折射率: 115.4047 cm^3
• 极化性: 46.82958 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.74
• LOG S: -5.73
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7