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

• ChemBase编号: 396350
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC2)CCCC)CCSCC
• Canonical SMILES: CCCCN1CCC2(CC1)Nc1ccccc1N(C2=O)CCSCC
• InChI: InChI=1S/C20H31N3OS/c1-3-5-12-22-13-10-20(11-14-22)19(24)23(15-16-25-4-2)18-9-7-6-8-17(18)21-20/h6-9,21H,3-5,10-16H2,1-2H3
• InChIKey: HKFSOEPHTMUUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4'-[2-(ethylsulfanyl)ethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-butyl-4'-[2-(ethylsulfanyl)ethyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-butyl-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: 13.407411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4026204
• LogD (pH = 7.4): 1.1055495
• Log P: 2.873381
• 摩尔折射率: 108.9598 cm^3
• 极化性: 41.58254 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.04
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7