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

• ChemBase编号: 525090
• 分子式: C23H23F3N4OS
• 平均质量: 460.5151296
• 单一同位素质量: 460.15446704
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1ccc(C(F)(F)F)cc1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)C(F)(F)F)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C23H23F3N4OS/c24-23(25,26)15-7-5-14(6-8-15)12-30-13-17(11-20(30)21(31)27-16-9-10-16)32-22-28-18-3-1-2-4-19(18)29-22/h1-8,16-17,20H,9-13H2,(H,27,31)(H,28,29)/t17-,20-/m0/s1
• InChIKey: CJAZCUXERDFHCT-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4530835
• LogD (pH = 7.4): 4.088681
• Log P: 4.427867
• 摩尔折射率: 118.3081 cm^3
• 极化性: 46.098557 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: 4.59
• LOG S: -6.06
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6