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

• ChemBase编号: 495470
• 分子式: C25H25F2N3OS
• 平均质量: 453.5473064
• 单一同位素质量: 453.16863988
• SMILES: N1([C@H](C(=O)NCCc2cc(F)ccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cccnc1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C25H25F2N3OS/c26-20-6-8-22(9-7-20)32-23-14-24(30(17-23)16-19-4-2-11-28-15-19)25(31)29-12-10-18-3-1-5-21(27)13-18/h1-9,11,13,15,23-24H,10,12,14,16-17H2,(H,29,31)/t23-,24+/m1/s1
• InChIKey: ZWICKJIYDFSWJJ-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.107783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6575303
• LogD (pH = 7.4): 4.040894
• Log P: 4.194812
• 摩尔折射率: 124.3829 cm^3
• 极化性: 47.706165 Å^3
• 极化表面积: 45.23 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: 4.42
• LOG S: -5.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8