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

• ChemBase编号: 596888
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: [C@@H]1([C@@H](CN(C(=O)CN2C(=O)CCCC2)C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CN1CCCCC1=O
• InChI: InChI=1S/C19H22N2O6/c22-17-3-1-2-6-20(17)10-18(23)21-8-13(14(9-21)19(24)25)12-4-5-15-16(7-12)27-11-26-15/h4-5,7,13-14H,1-3,6,8-11H2,(H,24,25)/t13-,14+/m0/s1
• InChIKey: ABRCEQJFTOZBJG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(2-oxopiperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(2-oxopiperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(2-oxopiperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8171098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.572185
• LogD (pH = 7.4): -3.140954
• Log P: 0.11348797
• 摩尔折射率: 93.4162 cm^3
• 极化性: 36.484142 Å^3
• 极化表面积: 96.38 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: 1
• Log P: 1.17
• LOG S: -2.93
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 4