(2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 615637
• 分子式: C24H32FN3OS
• 平均质量: 429.5937832
• 单一同位素质量: 429.22501188
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1ccc(SC)cc1)C(C)C
• Canonical SMILES: CSc1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)C(C)C
• InChI: InChI=1S/C24H32FN3OS/c1-17(2)28-16-20(27-15-18-8-10-21(30-3)11-9-18)14-23(28)24(29)26-13-12-19-6-4-5-7-22(19)25/h4-11,17,20,23,27H,12-16H2,1-3H3,(H,26,29)/t20-,23+/m1/s1
• InChIKey: XGYLTEDZOHLXCZ-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-4-{[4-(methylthio)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.001941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.833427
• LogD (pH = 7.4): 2.3732076
• Log P: 4.1625504
• 摩尔折射率: 123.9508 cm^3
• 极化性: 48.243805 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.63
• LOG S: -4.26
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7