1,9-dimethyl-N-(naphthalen-1-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 361657
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)Nc1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C22H28N4O2/c1-24-13-12-22(11-10-20(24)27)16-26(15-14-25(22)2)21(28)23-19-9-5-7-17-6-3-4-8-18(17)19/h3-9H,10-16H2,1-2H3,(H,23,28)
• InChIKey: JJAPLICVTWQUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-N-(naphthalen-1-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: 1,9-dimethyl-N-(naphthalen-1-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 1,9-dimethyl-N-1-naphthyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.718708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5754579
• LogD (pH = 7.4): 1.1494592
• Log P: 1.6773964
• 摩尔折射率: 111.5022 cm^3
• 极化性: 43.548676 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.01
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 1