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

• ChemBase编号: 457378
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCCC(=O)O)c1c(C)cccc1)C
• Canonical SMILES: OC(=O)CCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-11-6-4-5-7-12(11)15-13(16(23)19-9-8-14(21)22)10-18(2,17(24)25)20(15)3/h4-7,13,15H,8-10H2,1-3H3,(H,19,23)(H,21,22)(H,24,25)/t13-,15-,18-/m0/s1
• InChIKey: VWUYAXZREYKMCV-YEWWUXTCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4701616
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5035641
• LogD (pH = 7.4): -4.223944
• Log P: -1.2391913
• 摩尔折射率: 90.9851 cm^3
• 极化性: 35.43383 Å^3
• 极化表面积: 106.94 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: 6
• 质子供体: 3
• Log P: 1.03
• LOG S: -4.69
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6