2-ethyl-5-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 442029
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H27N3O4/c1-3-15-19-12(2)13(17(24)20-15)11-16(23)21-8-6-18(7-9-21)14(22)5-4-10-25-18/h14,22H,3-11H2,1-2H3,(H,19,20,24)
• InChIKey: AAOVIMNHWCTWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-5-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-ethyl-5-[2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.187845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7858602
• LogD (pH = 7.4): -0.7919862
• Log P: -0.78577113
• 摩尔折射率: 93.9034 cm^3
• 极化性: 35.965126 Å^3
• 极化表面积: 91.23 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: 0.61
• LOG S: -2.27
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 3