3-{6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 841331
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C20H24N4O3/c1-14-3-2-4-16-22-13-15(19(27)24(14)16)18(26)23-11-8-20(9-12-23)6-5-17(25)21-10-7-20/h2-4,13H,5-12H2,1H3,(H,21,25)
• InChIKey: VUJPVVFIWDDIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-{6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.290283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0826807
• LogD (pH = 7.4): -0.08267999
• Log P: -0.08267993
• 摩尔折射率: 103.4585 cm^3
• 极化性: 38.309025 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.56
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 1