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

• ChemBase编号: 389627
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC2)CCC)CC(C)(C)C
• Canonical SMILES: CCCN1CCC2(CC1)Nc1ccccc1N(C2=O)CC(C)(C)C
• InChI: InChI=1S/C20H31N3O/c1-5-12-22-13-10-20(11-14-22)18(24)23(15-19(2,3)4)17-9-7-6-8-16(17)21-20/h6-9,21H,5,10-15H2,1-4H3
• InChIKey: CASWHWXFMZEHHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1815568
• LogD (pH = 7.4): 1.4241242
• Log P: 3.005717
• 摩尔折射率: 100.5774 cm^3
• 极化性: 38.52511 Å^3
• 极化表面积: 35.58 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: 3.69
• LOG S: -4.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4