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

• ChemBase编号: 381624
• 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)CC(C)(C)C)CC2)CCCC
• Canonical SMILES: CCCCN1c2ccccc2NC2(C1=O)CCN(CC2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C22H33N3O2/c1-5-6-13-25-18-10-8-7-9-17(18)23-22(20(25)27)11-14-24(15-12-22)19(26)16-21(2,3)4/h7-10,23H,5-6,11-16H2,1-4H3
• InChIKey: FQVBUEODFYDJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-butyl-1-(3,3-dimethylbutanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-butyl-1-(3,3-dimethylbutanoyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-butyl-1-(3,3-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): 2.7870464
• LogD (pH = 7.4): 2.7870464
• Log P: 2.7870467
• 摩尔折射率: 109.5589 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: 2.82
• LOG S: -4.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5