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

• ChemBase编号: 559231
• 分子式: C23H25F3N4OS
• 平均质量: 462.5310096
• 单一同位素质量: 462.1701171
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(C(F)(F)F)ccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C(F)(F)F)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H25F3N4OS/c1-14(2)27-21(31)20-11-17(32-22-28-18-8-3-4-9-19(18)29-22)13-30(20)12-15-6-5-7-16(10-15)23(24,25)26/h3-10,14,17,20H,11-13H2,1-2H3,(H,27,31)(H,28,29)/t17-,20-/m0/s1
• InChIKey: OMFGQCYIPMNYDT-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3969634
• LogD (pH = 7.4): 4.63597
• Log P: 4.7356853
• 摩尔折射率: 120.2643 cm^3
• 极化性: 46.81592 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.08
• LOG S: -6.0
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5