8-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 712466
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C20H33N5O/c1-15(2)7-11-25-14-20(9-6-18(25)26)8-5-10-24(13-20)17-12-16(3)22-19(21-4)23-17/h12,15H,5-11,13-14H2,1-4H3,(H,21,22,23)
• InChIKey: BAMDCUAGJORGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-[6-methyl-2-(methylamino)-4-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.996918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88154715
• LogD (pH = 7.4): 2.1003327
• Log P: 2.6865401
• 摩尔折射率: 107.626 cm^3
• 极化性: 39.952316 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.99
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5