2-(2-hydroxypropyl)-9-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 469045
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC2(CN(C(=O)CC2)CC(O)C)CC1
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2cnc([nH]c2=O)C)CCC1=O)O
• InChI: InChI=1S/C18H26N4O4/c1-12(23)10-22-11-18(4-3-15(22)24)5-7-21(8-6-18)17(26)14-9-19-13(2)20-16(14)25/h9,12,23H,3-8,10-11H2,1-2H3,(H,19,20,25)
• InChIKey: BTLSWQSIWAXEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxypropyl)-9-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxypropyl)-9-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxypropyl)-9-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.010827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.670537
• LogD (pH = 7.4): -1.6797154
• Log P: -1.670415
• 摩尔折射率: 94.9128 cm^3
• 极化性: 36.509823 Å^3
• 极化表面积: 102.31 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: 2
• Log P: -1.75
• LOG S: -1.66
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3