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

• ChemBase编号: 706413
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H24N4O2/c1-13-11-21-17(14(2)18(13)25)12-24-9-7-20(8-10-24)19(26)22-15-5-3-4-6-16(15)23-20/h3-6,11,23H,7-10,12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: MEKPJXWCLXAIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.918097
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5215251
• LogD (pH = 7.4): 1.0748818
• Log P: 1.3786091
• 摩尔折射率: 105.4787 cm^3
• 极化性: 38.512993 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.34
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 2