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

• ChemBase编号: 516569
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H26N4O3/c1-14(24)15-3-5-16(6-4-15)21-18(26)23-12-11-22(2)19(13-23)8-7-17(25)20-10-9-19/h3-6H,7-13H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: DROCLAGELIKSKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.836119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.391749
• LogD (pH = 7.4): -0.63466305
• Log P: 0.02189116
• 摩尔折射率: 100.5581 cm^3
• 极化性: 37.947334 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.02
• LOG S: -3.11
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2