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

• ChemBase编号: 714498
• 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)NCc1ncccc1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NCc1ccccn1)C(=O)O
• InChI: InChI=1S/C21H24FN3O3/c1-3-21(20(27)28)12-17(19(26)24-13-16-6-4-5-11-23-16)18(25(21)2)14-7-9-15(22)10-8-14/h4-11,17-18H,3,12-13H2,1-2H3,(H,24,26)(H,27,28)/t17-,18-,21-/m0/s1
• InChIKey: IHXLPXVBEJWFEV-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-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-{[(pyridin-2-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3145581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19199915
• LogD (pH = 7.4): -0.18067458
• Log P: -0.17983848
• 摩尔折射率: 101.8338 cm^3
• 极化性: 39.63751 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