6-methyl-3-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 640077
• 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)N1[C@H](C(=O)N2CCCCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cnc2n(c1=O)c(C)ccc2)N1CCCCC1
• InChI: InChI=1S/C20H24N4O3/c1-14-7-5-9-17-21-13-15(19(26)24(14)17)18(25)23-12-6-8-16(23)20(27)22-10-3-2-4-11-22/h5,7,9,13,16H,2-4,6,8,10-12H2,1H3/t16-/m0/s1
• InChIKey: DXSZDOTWDSEOPM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 6-methyl-3-{[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 19.020723
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5543039
• LogD (pH = 7.4): 0.5543043
• Log P: 0.5543043
• 摩尔折射率: 103.5666 cm^3
• 极化性: 38.309025 Å^3
• 极化表面积: 73.29 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: 0.58
• LOG S: -2.38
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 2