2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 349788
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C18H28N4/c1-14-12-16(15-4-3-5-15)20-17(19-14)22-11-8-18(13-22)6-9-21(2)10-7-18/h12,15H,3-11,13H2,1-2H3
• InChIKey: MNEDSXKLLJXZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-8-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-8-methyl-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): -0.80780107
• LogD (pH = 7.4): 0.0651285
• Log P: 2.7155454
• 摩尔折射率: 91.2157 cm^3
• 极化性: 34.646072 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.55
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2