7-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 726409
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)N2CC3(C(=O)NC(=O)C3)CC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C19H18N4O3/c1-12-20-10-14(16(21-12)13-5-3-2-4-6-13)17(25)23-8-7-19(11-23)9-15(24)22-18(19)26/h2-6,10H,7-9,11H2,1H3,(H,22,24,26)
• InChIKey: LKLDHKFKLBYBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77631104
• LogD (pH = 7.4): 0.7756434
• Log P: 0.77648365
• 摩尔折射率: 94.1214 cm^3
• 极化性: 36.814842 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -3.12
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 2