8-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 688586
• 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(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C18H26N4O4/c1-4-5-12(2)22-11-18(26-17(22)25)6-8-21(9-7-18)16(24)14-10-19-13(3)20-15(14)23/h10,12H,4-9,11H2,1-3H3,(H,19,20,23)
• InChIKey: WOYUOEDRAOJVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.010826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08415792
• LogD (pH = 7.4): 0.07497762
• Log P: 0.08427806
• 摩尔折射率: 94.5985 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.29
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4