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

• ChemBase编号: 454634
• 分子式: C23H25F3N4O2S
• 平均质量: 478.5304096
• 单一同位素质量: 478.16503172
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(OC(F)(F)F)cc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OC(F)(F)F)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H25F3N4O2S/c1-14(2)27-21(31)20-11-17(33-22-28-18-5-3-4-6-19(18)29-22)13-30(20)12-15-7-9-16(10-8-15)32-23(24,25)26/h3-10,14,17,20H,11-13H2,1-2H3,(H,27,31)(H,28,29)/t17-,20+/m1/s1
• InChIKey: QBRVCEXVAYNVPJ-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.408892
• LogD (pH = 7.4): 5.000344
• Log P: 5.2889485
• 摩尔折射率: 117.3609 cm^3
• 极化性: 47.544094 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.22
• LOG S: -5.73
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6