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

• ChemBase编号: 763067
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C(COc1ccccc1)C
• Canonical SMILES: CC(N1CCC2(CC1)Nc1ccccc1NC2=O)COc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-16(15-26-17-7-3-2-4-8-17)24-13-11-21(12-14-24)20(25)22-18-9-5-6-10-19(18)23-21/h2-10,16,23H,11-15H2,1H3,(H,22,25)
• InChIKey: LFLLQJNNXRCBOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22647537
• LogD (pH = 7.4): 1.5124341
• Log P: 2.7006412
• 摩尔折射率: 105.0176 cm^3
• 极化性: 39.582127 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: 3.47
• LOG S: -4.73
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4