7-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 847759
• 分子式: C16H16N4O5
• 平均质量: 344.32204
• 单一同位素质量: 344.11206963
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C16H16N4O5/c21-11-3-1-6-20-12(11)17-7-10(14(20)23)13(22)19-5-2-4-16(9-19)8-18-15(24)25-16/h1,3,6-7,21H,2,4-5,8-9H2,(H,18,24)
• InChIKey: MLYULSPDCDTKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 9-hydroxy-3-[(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.336649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6222067
• LogD (pH = 7.4): -0.62713766
• Log P: -0.6221432
• 摩尔折射率: 86.7354 cm^3
• 极化性: 32.390217 Å^3
• 极化表面积: 111.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.35
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 1