8-methyl-2-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane

• ChemBase编号: 823798
• 分子式: C14H22N4
• 平均质量: 246.35128
• 单一同位素质量: 246.18444672
• SMILES: N1(c2nc(ncc2)C)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)c1ccnc(n1)C
• InChI: InChI=1S/C14H22N4/c1-12-15-7-3-13(16-12)18-10-6-14(11-18)4-8-17(2)9-5-14/h3,7H,4-6,8-11H2,1-2H3
• InChIKey: UHHHSEIZURCAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-methyl-2-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane
• 别名: 8-methyl-2-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6261911
• LogD (pH = 7.4): -0.8974633
• Log P: 1.8121833
• 摩尔折射率: 75.0244 cm^3
• 极化性: 28.081547 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.48
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 1