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

• ChemBase编号: 343908
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C1CC1)CC2)CCC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1N(C2=O)CCC(C)(C)C)C1CC1
• InChI: InChI=1S/C22H31N3O2/c1-21(2,3)10-15-25-18-7-5-4-6-17(18)23-22(20(25)27)11-13-24(14-12-22)19(26)16-8-9-16/h4-7,16,23H,8-15H2,1-3H3
• InChIKey: YCZKRUISZUYNFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.410144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4217033
• LogD (pH = 7.4): 2.421738
• Log P: 2.4217384
• 摩尔折射率: 107.7302 cm^3
• 极化性: 41.150402 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4