N-(2-chloro-6-methylphenyl)-6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 791098
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)Nc2c(Cl)cccc2C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-13(2)23-10-5-8-19(17(23)24)9-11-22(12-19)18(25)21-16-14(3)6-4-7-15(16)20/h4,6-7,13H,5,8-12H2,1-3H3,(H,21,25)
• InChIKey: BBIZKMNZHHNULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.151468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1675203
• LogD (pH = 7.4): 3.1675136
• Log P: 3.1675208
• 摩尔折射率: 101.0174 cm^3
• 极化性: 38.173347 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2