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

• ChemBase编号: 455668
• 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)ccc(c2)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H26N4O3/c1-15-3-4-17-21-16(11-18(26)24(17)12-15)13-22-8-6-20(14-22)5-2-7-23(9-10-25)19(20)27/h3-4,11-12,25H,2,5-10,13-14H2,1H3
• InChIKey: ZRKNWOSPPJRTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-({7-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-({7-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}-7-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): -2.984174
• LogD (pH = 7.4): -1.2363904
• Log P: -0.09285615
• 摩尔折射率: 105.2059 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