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

• ChemBase编号: 783205
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(n(cnc1)C1CCCCC1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C21H35N5O/c1-23-11-10-21(9-8-20(23)27)16-25(13-12-24(21)2)15-19-14-22-17-26(19)18-6-4-3-5-7-18/h14,17-18H,3-13,15-16H2,1-2H3
• InChIKey: QQCVJXIBVPFLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3-cyclohexylimidazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-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): -2.2646317
• LogD (pH = 7.4): -0.28303242
• Log P: 1.1022772
• 摩尔折射率: 109.0048 cm^3
• 极化性: 42.28171 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 0.91
• LOG S: -2.7
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3