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

• ChemBase编号: 822946
• 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)CCC)CC1)c(ccc2)O
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C20H26N4O3/c1-2-8-23-9-4-6-20(19(23)27)7-11-22(14-20)13-15-12-17(26)24-10-3-5-16(25)18(24)21-15/h3,5,10,12,25H,2,4,6-9,11,13-14H2,1H3
• InChIKey: RLIWIWOFHGUPIH-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-propyl-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-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 9-hydroxy-2-[(6-oxo-7-propyl-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: 9.574402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.794822
• LogD (pH = 7.4): -0.034216903
• Log P: 0.7645323
• 摩尔折射率: 105.8716 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: 1.81
• LOG S: -3.45
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4