2-ethyl-9-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 646730
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n12c(nc(cc1=O)CN1CCC3(CN(C(=O)CC3)CC)CC1)c(ccc2)O
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cc(=O)n3c(n2)c(O)ccc3)CCC1=O
• InChI: InChI=1S/C20H26N4O3/c1-2-23-14-20(6-5-17(23)26)7-10-22(11-8-20)13-15-12-18(27)24-9-3-4-16(25)19(24)21-15/h3-4,9,12,25H,2,5-8,10-11,13-14H2,1H3
• InChIKey: WWNIBVOBCGOWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.636954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8171449
• LogD (pH = 7.4): -0.10673421
• Log P: 0.27743924
• 摩尔折射率: 105.8968 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: 1.37
• LOG S: -3.07
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3