N-(4-methoxy-2-methylphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 643627
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C17H24N4O3/c1-12-11-13(24-2)3-4-14(12)20-16(23)21-9-5-17(6-10-21)15(22)18-7-8-19-17/h3-4,11,19H,5-10H2,1-2H3,(H,18,22)(H,20,23)
• InChIKey: KOXDQORVHIQYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.657586
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4162407
• LogD (pH = 7.4): 0.0650563
• Log P: 0.27561006
• 摩尔折射率: 91.9262 cm^3
• 极化性: 34.81948 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: -0.09
• LOG S: -2.86
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2