8-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 380403
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cnc(nc1)C1CCCCC1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C20H30N6O/c1-25(2)19-23-18(27)20(24-19)8-10-26(11-9-20)14-15-12-21-17(22-13-15)16-6-4-3-5-7-16/h12-13,16H,3-11,14H2,1-2H3,(H,23,24,27)
• InChIKey: GSJIJYOJPZECTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.55042696
• LogD (pH = 7.4): 1.47867
• Log P: 1.9486763
• 摩尔折射率: 105.889 cm^3
• 极化性: 40.340443 Å^3
• 极化表面积: 73.72 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 4