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

• ChemBase编号: 349265
• 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(C(C)C)CCC3)CC1)c(ccc2)O
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)23-9-4-6-20(19(23)27)7-10-22(13-20)12-15-11-17(26)24-8-3-5-16(25)18(24)21-15/h3,5,8,11,14,25H,4,6-7,9-10,12-13H2,1-2H3
• InChIKey: XOFVBVFCUQKIIV-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-(propan-2-yl)-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-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 9-hydroxy-2-[(7-isopropyl-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: 9.570394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8714362
• LogD (pH = 7.4): -0.10784309
• Log P: 0.66623074
• 摩尔折射率: 105.7664 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.28
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3