(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 781939
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCc1cnccc1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NCc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H24FN3O3/c1-3-21(20(27)28)11-17(19(26)24-13-14-5-4-10-23-12-14)18(25(21)2)15-6-8-16(22)9-7-15/h4-10,12,17-18H,3,11,13H2,1-2H3,(H,24,26)(H,27,28)/t17-,18-,21-/m0/s1
• InChIKey: ZNCDKXQMZRXLEP-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-{[(pyridin-3-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3700219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32552493
• LogD (pH = 7.4): -0.2625986
• Log P: -0.2629272
• 摩尔折射率: 102.356 cm^3
• 极化性: 39.63669 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -4.18
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6