N-(3-chloro-2-methylphenyl)-2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 660114
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Nc1c(c(Cl)ccc1)C)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)Nc1cccc(c1C)Cl)C
• InChI: InChI=1S/C20H28ClN3O2/c1-14(2)12-24-13-20(11-18(24)25)7-9-23(10-8-20)19(26)22-17-6-4-5-16(21)15(17)3/h4-6,14H,7-13H2,1-3H3,(H,22,26)
• InChIKey: QAWCKGJNXYACHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-(3-chloro-2-methylphenyl)-2-isobutyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.307486
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.126506
• LogD (pH = 7.4): 3.126506
• Log P: 3.1265068
• 摩尔折射率: 105.5424 cm^3
• 极化性: 39.996586 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: 3.78
• LOG S: -5.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3