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

• ChemBase编号: 450794
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC2)C1CCC1)CC(C)(C)C
• Canonical SMILES: O=C1N(CC(C)(C)C)c2ccccc2NC21CCN(CC2)C1CCC1
• InChI: InChI=1S/C21H31N3O/c1-20(2,3)15-24-18-10-5-4-9-17(18)22-21(19(24)25)11-13-23(14-12-21)16-7-6-8-16/h4-5,9-10,16,22H,6-8,11-15H2,1-3H3
• InChIKey: NBZOGWONCUDUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutyl-4'-(2,2-dimethylpropyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-cyclobutyl-4'-(2,2-dimethylpropyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-cyclobutyl-4'-(2,2-dimethylpropyl)-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): -0.119612515
• LogD (pH = 7.4): 1.5112584
• Log P: 3.03652
• 摩尔折射率: 103.117 cm^3
• 极化性: 39.63571 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.49
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3