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

• ChemBase编号: 626100
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O/c25-20-21(23-19-8-4-3-7-18(19)22-20)9-11-24(12-10-21)17-13-15-5-1-2-6-16(15)14-17/h1-8,17,23H,9-14H2,(H,22,25)
• InChIKey: ANYCZYXCPBTYSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5237809
• LogD (pH = 7.4): 0.98357546
• Log P: 2.7528064
• 摩尔折射率: 102.394 cm^3
• 极化性: 38.0263 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.68
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1