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

• ChemBase编号: 487213
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H21N5O3/c1-12-20-11-13(17(26)21-12)10-16(25)24-8-6-19(7-9-24)18(27)22-14-4-2-3-5-15(14)23-19/h2-5,11,23H,6-10H2,1H3,(H,22,27)(H,20,21,26)
• InChIKey: VWUZRWPFYJHVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-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-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-methyl-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: 9.235045
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.89906913
• LogD (pH = 7.4): -0.9045304
• Log P: -0.8989499
• 摩尔折射率: 101.6473 cm^3
• 极化性: 37.369255 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: 0.29
• LOG S: -3.44
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2