7-methyl-2-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 549042
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H24N4O2/c1-15-22-13-17(18(23-15)16-7-4-3-5-8-16)19(26)25-12-10-21(14-25)9-6-11-24(2)20(21)27/h3-5,7-8,13H,6,9-12,14H2,1-2H3
• InChIKey: ZIBCJCYJGSJOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8526708
• LogD (pH = 7.4): 1.852831
• Log P: 1.852833
• 摩尔折射率: 103.5956 cm^3
• 极化性: 40.41613 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 0.38
• LOG S: -2.18
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2