(3S,5R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase编号: 444034
• 分子式: C18H21ClN2O5
• 平均质量: 380.82274
• 单一同位素质量: 380.11389946
• SMILES: [C@@H]1(C(=O)NC2CC2)C[C@H](C(=O)O)CN(C1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)NC1CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H21ClN2O5/c19-14-5-16-15(25-9-26-16)4-10(14)6-21-7-11(3-12(8-21)18(23)24)17(22)20-13-1-2-13/h4-5,11-13H,1-3,6-9H2,(H,20,22)(H,23,24)/t11-,12+/m1/s1
• InChIKey: JOXFZBBQVPBFNB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(cyclopropylamino)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0023167
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0919808
• LogD (pH = 7.4): -1.1779591
• Log P: -1.0935736
• 摩尔折射率: 93.4163 cm^3
• 极化性: 36.826805 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.19
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5