(3S,5R)-5-(cyclopropylcarbamoyl)-1-(2,3-dichlorobenzoyl)piperidine-3-carboxylic acid

• ChemBase编号: 503417
• 分子式: C17H18Cl2N2O4
• 平均质量: 385.24182
• 单一同位素质量: 384.06436243
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)Cl)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)c1cccc(c1Cl)Cl)C(=O)O)NC1CC1
• InChI: InChI=1S/C17H18Cl2N2O4/c18-13-3-1-2-12(14(13)19)16(23)21-7-9(6-10(8-21)17(24)25)15(22)20-11-4-5-11/h1-3,9-11H,4-8H2,(H,20,22)(H,24,25)/t9-,10+/m1/s1
• InChIKey: CISGUNMFIDQQKC-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9510303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41274044
• LogD (pH = 7.4): -1.2171881
• Log P: 1.9692956
• 摩尔折射率: 92.7833 cm^3
• 极化性: 35.8101 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -3.02
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4