4-[4-(1H-imidazol-1-yl)benzoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 821486
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C21H27N5O2/c1-23-11-9-21(8-7-19(23)27)15-25(14-13-24(21)2)20(28)17-3-5-18(6-4-17)26-12-10-22-16-26/h3-6,10,12,16H,7-9,11,13-15H2,1-2H3
• InChIKey: UZQHRXVJBUJPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-1-yl)benzoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[4-(imidazol-1-yl)benzoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[4-(1H-imidazol-1-yl)benzoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2726743
• LogD (pH = 7.4): -0.124262825
• Log P: 0.39755967
• 摩尔折射率: 118.5391 cm^3
• 极化性: 41.780407 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.47
• LOG S: -2.38
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2