(2S,4S,5R)-4-[(carboxymethyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 350880
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCC(=O)O)c1c(C)cccc1)C
• Canonical SMILES: OC(=O)CNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O
• InChI: InChI=1S/C17H22N2O5/c1-10-6-4-5-7-11(10)14-12(15(22)18-9-13(20)21)8-17(2,16(23)24)19(14)3/h4-7,12,14H,8-9H2,1-3H3,(H,18,22)(H,20,21)(H,23,24)/t12-,14-,17-/m0/s1
• InChIKey: HJXDKVOXCGGUJD-JDFRZJQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4674066
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9593496
• LogD (pH = 7.4): -4.6056848
• Log P: -1.4925383
• 摩尔折射率: 86.2857 cm^3
• 极化性: 33.602997 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: 0.86
• LOG S: -4.44
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5