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

• ChemBase编号: 374104
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC2)C(CC)CC)CC(C)(C)C
• Canonical SMILES: CCC(N1CCC2(CC1)Nc1ccccc1N(C2=O)CC(C)(C)C)CC
• InChI: InChI=1S/C22H35N3O/c1-6-17(7-2)24-14-12-22(13-15-24)20(26)25(16-21(3,4)5)19-11-9-8-10-18(19)23-22/h8-11,17,23H,6-7,12-16H2,1-5H3
• InChIKey: CQGIJPNIWZYAPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5523491
• LogD (pH = 7.4): 1.8142241
• Log P: 3.9448144
• 摩尔折射率: 109.5202 cm^3
• 极化性: 42.2145 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.67
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5