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

• ChemBase编号: 691015
• 分子式: C19H19ClFN3O
• 平均质量: 359.8250632
• 单一同位素质量: 359.12006814
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(ccc(c1)F)Cl)CC2
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CC1)Nc1ccccc1NC2=O)Cl
• InChI: InChI=1S/C19H19ClFN3O/c20-15-6-5-14(21)11-13(15)12-24-9-7-19(8-10-24)18(25)22-16-3-1-2-4-17(16)23-19/h1-6,11,23H,7-10,12H2,(H,22,25)
• InChIKey: HSOGEXDYLPYTNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-5-fluorophenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(2-chloro-5-fluorophenyl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-chloro-5-fluorobenzyl)-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): 1.4510802
• LogD (pH = 7.4): 2.915056
• Log P: 3.1112363
• 摩尔折射率: 99.6804 cm^3
• 极化性: 36.755917 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: 3.33
• LOG S: -4.67
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2