2-methyl-5-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 861872
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1cnc([nH]c1=O)C)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-16-23-13-19(20(27)24-16)21(28)26-10-8-22(9-11-26)12-18(14-25(2)15-22)17-6-4-3-5-7-17/h3-7,13,18H,8-12,14-15H2,1-2H3,(H,23,24,27)
• InChIKey: FKGLUPVSSWYHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.854758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2812443
• LogD (pH = 7.4): -0.880389
• Log P: 0.31554353
• 摩尔折射率: 109.1428 cm^3
• 极化性: 41.958397 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.17
• LOG S: -2.97
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2