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

• ChemBase编号: 411389
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C(CC)(C)C)CC2)CCCC
• Canonical SMILES: CCCCN1c2ccccc2NC2(C1=O)CCN(CC2)C(=O)C(CC)(C)C
• InChI: InChI=1S/C22H33N3O2/c1-5-7-14-25-18-11-9-8-10-17(18)23-22(20(25)27)12-15-24(16-13-22)19(26)21(3,4)6-2/h8-11,23H,5-7,12-16H2,1-4H3
• InChIKey: BNAFXJLVQMRDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.41025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.298946
• LogD (pH = 7.4): 3.2989807
• Log P: 3.2989812
• 摩尔折射率: 109.6107 cm^3
• 极化性: 41.87894 Å^3
• 极化表面积: 52.65 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: 2.73
• LOG S: -4.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5