7-cyclohexyl-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 436995
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C1(=O)C2(CN(Cc3nc(c[nH]3)C)CC2)CCCN1C1CCCCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-15-12-20-17(21-15)13-22-11-9-19(14-22)8-5-10-23(18(19)24)16-6-3-2-4-7-16/h12,16H,2-11,13-14H2,1H3,(H,20,21)
• InChIKey: UQRQBAKAQWFARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.010591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55669266
• LogD (pH = 7.4): 1.1568971
• Log P: 1.7518888
• 摩尔折射率: 95.1011 cm^3
• 极化性: 37.077515 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.86
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3