7-methyl-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: 392052
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n12c(nc(cc1=O)CN1CC3(C(=O)N(CCC3)C)CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)c(=O)cc(n2)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H24N4O2/c1-14-4-5-16-20-15(10-17(24)23(16)11-14)12-22-9-7-19(13-22)6-3-8-21(2)18(19)25/h4-5,10-11H,3,6-9,12-13H2,1-2H3
• InChIKey: AAECHFQQWZWDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-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-methyl-2-({7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(7-methyl-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3309214
• LogD (pH = 7.4): -0.5922952
• Log P: 0.5972459
• 摩尔折射率: 98.9136 cm^3
• 极化性: 36.759663 Å^3
• 极化表面积: 56.22 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: 1.57
• LOG S: -3.02
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2