9-(2,5-dimethylbenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 844854
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C(=O)(c1c(ccc(c1)C)C)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C23H30N4O2/c1-17-3-4-18(2)20(13-17)22(29)26-11-8-23(9-12-26)7-5-21(28)27(15-23)10-6-19-14-24-16-25-19/h3-4,13-14,16H,5-12,15H2,1-2H3,(H,24,25)
• InChIKey: QUOQIYYIYAFFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dimethylbenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,5-dimethylbenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-dimethylbenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3180912
• LogD (pH = 7.4): 2.0551062
• Log P: 2.1071122
• 摩尔折射率: 113.9189 cm^3
• 极化性: 43.107132 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.25
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4