2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 757690
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2n(cnc2)C2CCCCC2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-21-10-5-8-19(18(21)24)9-11-22(14-19)13-17-12-20-15-23(17)16-6-3-2-4-7-16/h12,15-16H,2-11,13-14H2,1H3
• InChIKey: NABNMHDOFOMLLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3-cyclohexylimidazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3588914
• LogD (pH = 7.4): 0.26729298
• Log P: 1.6910293
• 摩尔折射率: 95.9568 cm^3
• 极化性: 37.07129 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.51
• LOG S: -2.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3