2-methyl-8-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 858157
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(C(=O)N2CCC3(CN(CC3)C)CC2)c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C20H31N5O/c1-16-17(14-21-19(22-16)25-9-4-3-5-10-25)18(26)24-12-7-20(8-13-24)6-11-23(2)15-20/h14H,3-13,15H2,1-2H3
• InChIKey: OBJBUPOVQNQSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8663177
• LogD (pH = 7.4): -0.5471035
• Log P: 1.5081689
• 摩尔折射率: 105.6378 cm^3
• 极化性: 39.4021 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2