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

• ChemBase编号: 690903
• 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(C(F)(F)F)cc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)C(F)(F)F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H25F3N4O2S/c1-32-11-10-27-21(31)20-12-17(33-22-28-18-4-2-3-5-19(18)29-22)14-30(20)13-15-6-8-16(9-7-15)23(24,25)26/h2-9,17,20H,10-14H2,1H3,(H,27,31)(H,28,29)/t17-,20-/m0/s1
• InChIKey: KGTNLONOYITDJT-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1144538
• LogD (pH = 7.4): 3.6645682
• Log P: 3.915327
• 摩尔折射率: 122.1404 cm^3
• 极化性: 47.54136 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.53
• LOG S: -5.59
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7