2-[(2-cyclohexylpyrimidin-5-yl)methyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 474572
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C12(C(=O)N(CCC2)CC)CN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H32N4O/c1-2-25-11-6-9-21(20(25)26)10-12-24(16-21)15-17-13-22-19(23-14-17)18-7-4-3-5-8-18/h13-14,18H,2-12,15-16H2,1H3
• InChIKey: DHGSMKMOGZCBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-cyclohexylpyrimidin-5-yl)methyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-cyclohexylpyrimidin-5-yl)methyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-cyclohexyl-5-pyrimidinyl)methyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1923651
• LogD (pH = 7.4): 1.569049
• Log P: 2.8175988
• 摩尔折射率: 104.4531 cm^3
• 极化性: 40.31272 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4