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

• ChemBase编号: 761379
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(F)cccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C21H24FN3O3/c1-3-25(13-14-8-10-23-11-9-14)20(26)16-12-18(21(27)28)24(2)19(16)15-6-4-5-7-17(15)22/h4-11,16,18-19H,3,12-13H2,1-2H3,(H,27,28)/t16-,18-,19-/m0/s1
• InChIKey: KCACRDCNRWPAEN-WDSOQIARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4127042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7411393
• LogD (pH = 7.4): -0.64240736
• Log P: -0.63918805
• 摩尔折射率: 102.764 cm^3
• 极化性: 39.63625 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 1.39
• LOG S: -3.97
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6