4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 606013
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(n(cnc1)C1CCCCC1)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C20H33N5O/c1-23-11-12-24(15-20(23)8-7-19(26)22-10-9-20)14-18-13-21-16-25(18)17-5-3-2-4-6-17/h13,16-17H,2-12,14-15H2,1H3,(H,22,26)
• InChIKey: SJEGOGYTZALNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3-cyclohexylimidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.416405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6037529
• LogD (pH = 7.4): -0.6704074
• Log P: 0.87860113
• 摩尔折射率: 104.1081 cm^3
• 极化性: 40.439972 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.01
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3