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

• ChemBase编号: 794265
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n12c(nc(cc1=O)CN1CC3(C(=O)N(CCC3)CCO)CC1)cccc2C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)cccc2C
• InChI: InChI=1S/C20H26N4O3/c1-15-4-2-5-17-21-16(12-18(26)24(15)17)13-22-9-7-20(14-22)6-3-8-23(10-11-25)19(20)27/h2,4-5,12,25H,3,6-11,13-14H2,1H3
• InChIKey: QVICIIZAIWBSNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0254624
• LogD (pH = 7.4): -1.2776787
• Log P: -0.13414471
• 摩尔折射率: 106.743 cm^3
• 极化性: 39.233875 Å^3
• 极化表面积: 76.45 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: 0.94
• LOG S: -2.7
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4