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

• ChemBase编号: 526778
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCOc1c(c(ccc1)C)C
• Canonical SMILES: Cc1c(OCCN2CCC3(CC2)Nc2ccccc2NC3=O)cccc1C
• InChI: InChI=1S/C22H27N3O2/c1-16-6-5-9-20(17(16)2)27-15-14-25-12-10-22(11-13-25)21(26)23-18-7-3-4-8-19(18)24-22/h3-9,24H,10-15H2,1-2H3,(H,23,26)
• InChIKey: KBQPTGRYFJZVKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5604546
• LogD (pH = 7.4): 2.329796
• Log P: 3.310909
• 摩尔折射率: 110.6812 cm^3
• 极化性: 41.27031 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.32
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4