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

• ChemBase编号: 455652
• 分子式: C18H25N3O6
• 平均质量: 379.4076
• 单一同位素质量: 379.17433554
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C(=O)CNC(=O)N(C)C)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C18H25N3O6/c1-20(2)18(25)19-8-15(22)21-9-12(13(10-21)17(23)24)11-6-5-7-14(26-3)16(11)27-4/h5-7,12-13H,8-10H2,1-4H3,(H,19,25)(H,23,24)/t12-,13+/m0/s1
• InChIKey: KYEBVZXMRHBVBN-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.804698
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3041875
• LogD (pH = 7.4): -3.866748
• Log P: -0.6065291
• 摩尔折射率: 96.6528 cm^3
• 极化性: 37.240654 Å^3
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.55
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 6