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

• ChemBase编号: 816690
• 分子式: C19H19Cl2N3O
• 平均质量: 376.27966
• 单一同位素质量: 375.0905176
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(c(Cl)ccc1)Cl)CC2
• Canonical SMILES: Clc1c(cccc1Cl)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H19Cl2N3O/c20-14-5-3-4-13(17(14)21)12-24-10-8-19(9-11-24)18(25)22-15-6-1-2-7-16(15)23-19/h1-7,23H,8-12H2,(H,22,25)
• InChIKey: GKZUTDGPGLCBKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9916519
• LogD (pH = 7.4): 3.4045157
• Log P: 3.5725791
• 摩尔折射率: 104.2688 cm^3
• 极化性: 38.990326 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.8
• LOG S: -5.19
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2