(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 441963
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: N1(C(=O)C2(CCN(CC2)C)O)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O6/c1-20-6-4-19(25,5-7-20)18(24)21-9-13(14(10-21)17(22)23)12-2-3-15-16(8-12)27-11-26-15/h2-3,8,13-14,25H,4-7,9-11H2,1H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: VTWXJPPEBCRVPD-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.546653
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9697247
• LogD (pH = 7.4): -3.012448
• Log P: -2.9683812
• 摩尔折射率: 95.4128 cm^3
• 极化性: 37.39334 Å^3
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.42
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 3