2-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 532709
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n12c(nc(cc1=O)CN1CC3(C(=O)N(CCC3)CCO)CC1)c(ccc2)O
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H24N4O4/c24-10-9-22-6-2-4-19(18(22)27)5-8-21(13-19)12-14-11-16(26)23-7-1-3-15(25)17(23)20-14/h1,3,7,11,24-25H,2,4-6,8-10,12-13H2
• InChIKey: DEYIYNQYEYRCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 9-hydroxy-2-{[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.574401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3642535
• LogD (pH = 7.4): -1.6036489
• Log P: -0.80490005
• 摩尔折射率: 102.8913 cm^3
• 极化性: 38.046455 Å^3
• 极化表面积: 96.68 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: 6
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.33
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 4