(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(dimethylcarbamoyl)amino]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 404115
• 分子式: C17H21N3O6
• 平均质量: 363.36514
• 单一同位素质量: 363.14303541
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CNC(=O)N(C)C)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CN(C(=O)NCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H21N3O6/c1-19(2)17(24)18-6-15(21)20-7-11(12(8-20)16(22)23)10-3-4-13-14(5-10)26-9-25-13/h3-5,11-12H,6-9H2,1-2H3,(H,18,24)(H,22,23)/t11-,12+/m0/s1
• InChIKey: ITTGMSWYWYKPTP-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(dimethylcarbamoyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(dimethylcarbamoyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-{N-[(dimethylamino)carbonyl]glycyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6321497
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5322874
• LogD (pH = 7.4): -3.9995017
• Log P: -0.66795313
• 摩尔折射率: 89.4933 cm^3
• 极化性: 34.704903 Å^3
• 极化表面积: 108.41 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: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.53
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 4