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

• ChemBase编号: 639764
• 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)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccncc1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C25H25F2N3OS/c26-20-4-6-22(7-5-20)32-23-15-24(30(17-23)16-19-8-11-28-12-9-19)25(31)29-13-10-18-2-1-3-21(27)14-18/h1-9,11-12,14,23-24H,10,13,15-17H2,(H,29,31)/t23-,24+/m1/s1
• InChIKey: ZDINCWUXKIOJTI-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-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfanyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)thio]-1-(4-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.106438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.56633
• LogD (pH = 7.4): 4.011047
• Log P: 4.194812
• 摩尔折射率: 124.3829 cm^3
• 极化性: 47.705917 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