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

• ChemBase编号: 685254
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2c(Cl)cccc2C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-12-5-3-6-13(18)14(12)19-16(23)21-10-8-17(11-21)7-4-9-20(2)15(17)22/h3,5-6H,4,7-11H2,1-2H3,(H,19,23)
• InChIKey: OECMENFNTQKMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-7-methyl-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): 2.3941376
• LogD (pH = 7.4): 2.3941305
• Log P: 2.3941379
• 摩尔折射率: 91.85 cm^3
• 极化性: 34.503025 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1