3-ethyl-8-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 783180
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C18H20N4O5/c1-2-20-11-18(27-17(20)26)5-8-21(9-6-18)15(24)12-10-19-14-13(23)4-3-7-22(14)16(12)25/h3-4,7,10,23H,2,5-6,8-9,11H2,1H3
• InChIKey: GSIJVUUHFDRREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.541059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49910182
• LogD (pH = 7.4): -0.50218844
• Log P: -0.49906215
• 摩尔折射率: 96.6015 cm^3
• 极化性: 36.037724 Å^3
• 极化表面积: 102.75 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.09
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 2