(3S,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 735447
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CNC(=O)N(C)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CN(C(=O)NCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C17H23N3O4/c1-11-6-4-5-7-12(11)13-9-20(10-14(13)16(22)23)15(21)8-18-17(24)19(2)3/h4-7,13-14H,8-10H2,1-3H3,(H,18,24)(H,22,23)/t13-,14+/m0/s1
• InChIKey: SOZPAEFZMBEKRR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{N-[(dimethylamino)carbonyl]glycyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.148758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.145061
• LogD (pH = 7.4): -2.8454242
• Log P: 0.22223479
• 摩尔折射率: 88.7676 cm^3
• 极化性: 33.89917 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.83
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4