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

• ChemBase编号: 860889
• 分子式: C26H25F3N2OS
• 平均质量: 470.5497096
• 单一同位素质量: 470.16396909
• SMILES: N1([C@H](C(=O)NCCc2cc(F)ccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NCCc1cccc(c1)F)Sc1ccc(cc1)F
• InChI: InChI=1S/C26H25F3N2OS/c27-20-6-4-19(5-7-20)16-31-17-24(33-23-10-8-21(28)9-11-23)15-25(31)26(32)30-13-12-18-2-1-3-22(29)14-18/h1-11,14,24-25H,12-13,15-17H2,(H,30,32)/t24-,25+/m1/s1
• InChIKey: AZPHKRFRLHSKQU-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.749079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.044758
• LogD (pH = 7.4): 5.409338
• Log P: 5.555186
• 摩尔折射率: 126.7562 cm^3
• 极化性: 48.276485 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: 6.06
• LOG S: -6.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8