(2S,4S,5R)-4-[(carboxymethyl)carbamoyl]-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 663761
• 分子式: C15H16F2N2O5
• 平均质量: 342.2947464
• 单一同位素质量: 342.10272806
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCC(=O)O)c1c(c(F)ccc1)F)C
• Canonical SMILES: CN1[C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCC(=O)O)c1cccc(c1F)F
• InChI: InChI=1S/C15H16F2N2O5/c1-19-10(15(23)24)5-8(14(22)18-6-11(20)21)13(19)7-3-2-4-9(16)12(7)17/h2-4,8,10,13H,5-6H2,1H3,(H,18,22)(H,20,21)(H,23,24)/t8-,10-,13-/m0/s1
• InChIKey: OAJFKKJTHOWTFY-FWDPORAESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-[(carboxymethyl)carbamoyl]-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-(carboxymethylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-{[(carboxymethyl)amino]carbonyl}-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1366565
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.000156
• LogD (pH = 7.4): -5.480743
• Log P: -2.151964
• 摩尔折射率: 76.964 cm^3
• 极化性: 29.609161 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.13
• LOG S: -4.96
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5