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

• ChemBase编号: 705016
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CNC(=O)N(C)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C17H23N3O5/c1-19(2)17(24)18-8-15(21)20-9-13(14(10-20)16(22)23)11-5-4-6-12(7-11)25-3/h4-7,13-14H,8-10H2,1-3H3,(H,18,24)(H,22,23)/t13-,14+/m0/s1
• InChIKey: SPKLTRZQBUJUMV-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9155958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0395248
• LogD (pH = 7.4): -3.6543221
• Log P: -0.44885787
• 摩尔折射率: 90.1896 cm^3
• 极化性: 34.68909 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.47
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5