1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 572968
• 分子式: C20H21ClFN3O
• 平均质量: 373.8516432
• 单一同位素质量: 373.13571821
• SMILES: c1(c(c(ccc1F)C)Cl)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Fc1ccc(c(c1CN1CCC2(CC1)Nc1ccccc1NC2=O)Cl)C
• InChI: InChI=1S/C20H21ClFN3O/c1-13-6-7-15(22)14(18(13)21)12-25-10-8-20(9-11-25)19(26)23-16-4-2-3-5-17(16)24-20/h2-7,24H,8-12H2,1H3,(H,23,26)
• InChIKey: XUFCOMYPAHYDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-chloro-6-fluoro-3-methylbenzyl)-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): 1.9749559
• LogD (pH = 7.4): 3.4323862
• Log P: 3.6246576
• 摩尔折射率: 104.7216 cm^3
• 极化性: 38.523758 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: 3.4
• LOG S: -4.83
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2