N-(2-chlorophenyl)-7-(2,2-dimethylpropyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 340590
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(C(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC(C)(C)C)Nc1ccccc1Cl
• InChI: InChI=1S/C20H28ClN3O2/c1-19(2,3)13-23-11-6-9-20(17(23)25)10-12-24(14-20)18(26)22-16-8-5-4-7-15(16)21/h4-5,7-8H,6,9-14H2,1-3H3,(H,22,26)
• InChIKey: ZPWSGIUYUOWIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chlorophenyl)-7-(2,2-dimethylpropyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(2-chlorophenyl)-7-(2,2-dimethylpropyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(2-chlorophenyl)-7-(2,2-dimethylpropyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.065173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.503018
• LogD (pH = 7.4): 3.5030115
• Log P: 3.5030205
• 摩尔折射率: 104.9511 cm^3
• 极化性: 40.08496 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3