1-[(2,4,5-trimethylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 697796
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C22H27N3O/c1-15-12-17(3)18(13-16(15)2)14-25-10-8-22(9-11-25)21(26)23-19-6-4-5-7-20(19)24-22/h4-7,12-13,24H,8-11,14H2,1-3H3,(H,23,26)
• InChIKey: NKKLNMIFSFFUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4,5-trimethylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(2,4,5-trimethylphenyl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2,4,5-trimethylbenzyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.973787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.74462247
• LogD (pH = 7.4): 2.372458
• Log P: 3.904754
• 摩尔折射率: 109.7828 cm^3
• 极化性: 40.52553 Å^3

Provided by Chembridge

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 2
• Log P: 4.12
• LOG S: -5.27