4-methyl-9-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 648633
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CCC2(OCC(=O)N(C2)C)CC1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCC2(CC1)OCC(=O)N(C2)C)C
• InChI: InChI=1S/C18H26N4O4/c1-12(2)8-13-9-14(20-17(25)19-13)16(24)22-6-4-18(5-7-22)11-21(3)15(23)10-26-18/h9,12H,4-8,10-11H2,1-3H3,(H,19,20,25)
• InChIKey: KJFLUIMVPJFTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 4-methyl-9-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(6-isobutyl-2-oxo-1,2-dihydropyrimidin-4-yl)carbonyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.627792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50235087
• LogD (pH = 7.4): -0.5045919
• Log P: -0.50232214
• 摩尔折射率: 96.5548 cm^3
• 极化性: 36.579266 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.23
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3