1-methyl-N-(3-methylphenyl)-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 430364
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)Nc1cc(ccc1)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C18H26N4O2/c1-14-4-3-5-15(12-14)20-17(24)22-11-10-21(2)18(13-22)7-6-16(23)19-9-8-18/h3-5,12H,6-11,13H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: QYWMSVACFWJBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-methylphenyl)-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: 1-methyl-N-(3-methylphenyl)-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 1-methyl-N-(3-methylphenyl)-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.376209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4556757
• LogD (pH = 7.4): 0.30422512
• Log P: 0.977665
• 摩尔折射率: 95.1965 cm^3
• 极化性: 35.963066 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 0.56
• LOG S: -2.09
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1