N-(2,4-dimethylphenyl)-2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase编号: 833623
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C(=O)(C(=O)N1CCC2(C(=O)NCCN2)CC1)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C18H24N4O3/c1-12-3-4-14(13(2)11-12)21-15(23)16(24)22-9-5-18(6-10-22)17(25)19-7-8-20-18/h3-4,11,20H,5-10H2,1-2H3,(H,19,25)(H,21,23)
• InChIKey: AOVVMCSSTSMDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}acetamide
• 别名: N-(2,4-dimethylphenyl)-2-oxo-2-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.56515
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2589976
• LogD (pH = 7.4): 0.22229284
• Log P: 0.43289977
• 摩尔折射率: 95.4446 cm^3
• 极化性: 35.982372 Å^3
• 极化表面积: 90.54 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: -0.2
• LOG S: -2.85
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2