(2S,4R)-1-[(2-fluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 368479
• 分子式: C26H26F2N2O2S
• 平均质量: 468.5586464
• 单一同位素质量: 468.16830552
• SMILES: N1([C@H](C(=O)NCc2c(OC)cccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(F)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1F)Sc1ccc(cc1)F
• InChI: InChI=1S/C26H26F2N2O2S/c1-32-25-9-5-3-6-18(25)15-29-26(31)24-14-22(33-21-12-10-20(27)11-13-21)17-30(24)16-19-7-2-4-8-23(19)28/h2-13,22,24H,14-17H2,1H3,(H,29,31)/t22-,24+/m1/s1
• InChIKey: CSJCMIRPFQWITK-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-fluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-fluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-fluorobenzyl)-4-[(4-fluorophenyl)thio]-N-(2-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.016347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7099116
• LogD (pH = 7.4): 4.8813334
• Log P: 4.9661517
• 摩尔折射率: 128.248 cm^3
• 极化性: 49.27996 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.62
• LOG S: -5.77
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7