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

• ChemBase编号: 650781
• 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(=O)N(CC(=O)O)C)C[C@]1(C(=O)O)C)c1c(C)cccc1)C
• Canonical SMILES: OC(=O)CN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)C
• InChI: InChI=1S/C18H24N2O5/c1-11-7-5-6-8-12(11)15-13(16(23)19(3)10-14(21)22)9-18(2,17(24)25)20(15)4/h5-8,13,15H,9-10H2,1-4H3,(H,21,22)(H,24,25)/t13-,15-,18-/m0/s1
• InChIKey: QLDCQDYDWXLITM-YEWWUXTCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5218695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.694231
• LogD (pH = 7.4): -4.35692
• Log P: -1.2663589
• 摩尔折射率: 91.1824 cm^3
• 极化性: 35.43383 Å^3
• 极化表面积: 98.15 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: 2
• Log P: 1.28
• LOG S: -4.9
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5