1-(2,4,6-trimethylbenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 374550
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1c(cc(cc1C)C)C)CC2
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H25N3O2/c1-14-12-15(2)19(16(3)13-14)20(26)25-10-8-22(9-11-25)21(27)23-17-6-4-5-7-18(17)24-22/h4-7,12-13,24H,8-11H2,1-3H3,(H,23,27)
• InChIKey: QLFUDBIVWDWFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4,6-trimethylbenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2,4,6-trimethylbenzoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(mesitylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2613492
• LogD (pH = 7.4): 3.2613482
• Log P: 3.2613494
• 摩尔折射率: 110.1119 cm^3
• 极化性: 39.9765 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.24
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1