8-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 826051
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cnc(nc1)C1CCCCC1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C23H36N4O/c1-18(2)15-27-17-23(12-21(27)28)8-10-26(11-9-23)16-19-13-24-22(25-14-19)20-6-4-3-5-7-20/h13-14,18,20H,3-12,15-17H2,1-2H3
• InChIKey: LSOUUIGXQAPKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-cyclohexyl-5-pyrimidinyl)methyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90606403
• LogD (pH = 7.4): 2.6542852
• Log P: 3.234247
• 摩尔折射率: 113.3969 cm^3
• 极化性: 43.99782 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5