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

• ChemBase编号: 457384
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC(C)(C)C)CC2)CCSCC
• Canonical SMILES: CCSCCN1c2ccccc2NC2(C1=O)CCN(CC2)CC(C)(C)C
• InChI: InChI=1S/C21H33N3OS/c1-5-26-15-14-24-18-9-7-6-8-17(18)22-21(19(24)25)10-12-23(13-11-21)16-20(2,3)4/h6-9,22H,5,10-16H2,1-4H3
• InChIKey: SFSJADRDJQHKBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.407408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.098290734
• LogD (pH = 7.4): 1.417941
• Log P: 3.1717858
• 摩尔折射率: 113.2285 cm^3
• 极化性: 43.426537 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6