8-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-8-azaspiro[4.5]decane-7,9-dione

• ChemBase编号: 534278
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n12c(nc(cc1=O)CN1C(=O)CC3(CC1=O)CCCC3)cccc2C
• Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1Cc1cc(=O)n2c(n1)cccc2C
• InChI: InChI=1S/C19H21N3O3/c1-13-5-4-6-15-20-14(9-16(23)22(13)15)12-21-17(24)10-19(11-18(21)25)7-2-3-8-19/h4-6,9H,2-3,7-8,10-12H2,1H3
• InChIKey: AVGYRRDLBOGRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-({6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1011277
• LogD (pH = 7.4): 1.1011295
• Log P: 1.1011297
• 摩尔折射率: 96.0523 cm^3
• 极化性: 35.32482 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.25
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 2