1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 479925
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H23N5O3/c1-12-14(18(27)22-13(2)21-12)11-17(26)25-9-7-20(8-10-25)19(28)23-15-5-3-4-6-16(15)24-20/h3-6,24H,7-11H2,1-2H3,(H,23,28)(H,21,22,27)
• InChIKey: YQBLCNWDDYNZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 9.217083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6969862
• LogD (pH = 7.4): -0.70269114
• Log P: -0.6968772
• 摩尔折射率: 107.4664 cm^3
• 极化性: 39.202995 Å^3
• 极化表面积: 102.9 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: 3
• Log P: 0.88
• LOG S: -2.73
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2