2-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 854026
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n12c(nc(cc1=O)CN1CC3(C(=O)NCCC3)CC1)cc(cc2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(cc2=O)CN1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C18H22N4O2/c1-13-3-7-22-15(9-13)20-14(10-16(22)23)11-21-8-5-18(12-21)4-2-6-19-17(18)24/h3,7,9-10H,2,4-6,8,11-12H2,1H3,(H,19,24)
• InChIKey: ITXCMGRVKNBRSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-({8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 8-methyl-2-[(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: 14.2451315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5127938
• LogD (pH = 7.4): -0.76390415
• Log P: 0.37356982
• 摩尔折射率: 94.0169 cm^3
• 极化性: 34.920704 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.51
• LOG S: -2.02
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2