4'-{[2-(difluoromethoxy)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 338839
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CN1c2ccccc2NC2(C1=O)CCNCC2)F
• InChI: InChI=1S/C20H21F2N3O2/c21-19(22)27-17-8-4-1-5-14(17)13-25-16-7-3-2-6-15(16)24-20(18(25)26)9-11-23-12-10-20/h1-8,19,23-24H,9-13H2
• InChIKey: ZKGBDVZLLOMUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-{[2-(difluoromethoxy)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-{[2-(difluoromethoxy)phenyl]methyl}-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[2-(difluoromethoxy)benzyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.88485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58791006
• LogD (pH = 7.4): 0.3037454
• Log P: 2.614595
• 摩尔折射率: 98.9525 cm^3
• 极化性: 37.169594 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: 2.88
• LOG S: -4.38
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4