9-ethyl-1-methyl-4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 531262
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(CN2CC3(N(CC2)C)CCN(C(=O)CC3)CC)cnc1)CC(C)C
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cncn1CC(C)C
• InChI: InChI=1S/C20H35N5O/c1-5-24-9-8-20(7-6-19(24)26)15-23(11-10-22(20)4)14-18-12-21-16-25(18)13-17(2)3/h12,16-17H,5-11,13-15H2,1-4H3
• InChIKey: WLTZLZAVFQQELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-methyl-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): -2.414947
• LogD (pH = 7.4): -0.4106029
• Log P: 0.9041178
• 摩尔折射率: 106.4834 cm^3
• 极化性: 41.16918 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.51
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5