(2S,4R)-1-benzyl-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 864381
• 分子式: C26H26F2N2OS
• 平均质量: 452.5592464
• 单一同位素质量: 452.1733909
• SMILES: N1([C@H](C(=O)NCCc2cc(F)ccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C26H26F2N2OS/c27-21-9-11-23(12-10-21)32-24-16-25(30(18-24)17-20-5-2-1-3-6-20)26(31)29-14-13-19-7-4-8-22(28)15-19/h1-12,15,24-25H,13-14,16-18H2,(H,29,31)/t24-,25+/m1/s1
• InChIKey: GUZFXWQPKLBVKI-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.328859
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2959955
• LogD (pH = 7.4): 4.9807315
• Log P: 5.412484
• 摩尔折射率: 126.5398 cm^3
• 极化性: 48.59612 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 5.91
• LOG S: -6.38
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8