9-(2-amino-6-methylpyrimidin-4-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 852536
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(N2CCC3(CN(C(=O)C(C3)c3ccccc3)C)CC2)cc(nc1N)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H27N5O/c1-15-12-18(24-20(22)23-15)26-10-8-21(9-11-26)13-17(19(27)25(2)14-21)16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-14H2,1-2H3,(H2,22,23,24)
• InChIKey: TUEUDEOCHIHXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-amino-6-methylpyrimidin-4-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-amino-6-methylpyrimidin-4-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-amino-6-methyl-4-pyrimidinyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.022741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45213994
• LogD (pH = 7.4): 1.5866481
• Log P: 2.2948008
• 摩尔折射率: 108.5339 cm^3
• 极化性: 40.33559 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 2.5
• LOG S: -4.0
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2