(3S,5S)-1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase编号: 649322
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)C[C@@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H](C1)C(=O)NC1CC1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O6/c23-18(6-2-12-1-5-16-17(7-12)28-11-27-16)22-9-13(8-14(10-22)20(25)26)19(24)21-15-3-4-15/h1,5,7,13-15H,2-4,6,8-11H2,(H,21,24)(H,25,26)/t13-,14-/m0/s1
• InChIKey: GORSAOKXROMNKM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-5-[(cyclopropylamino)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.113775
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.59143436
• LogD (pH = 7.4): -2.2810588
• Log P: 0.8091738
• 摩尔折射率: 97.593 cm^3
• 极化性: 38.31166 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.7
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6