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

• ChemBase编号: 473384
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCSCC
• Canonical SMILES: CCSCCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C16H23N3OS/c1-2-21-12-11-19-9-7-16(8-10-19)15(20)17-13-5-3-4-6-14(13)18-16/h3-6,18H,2,7-12H2,1H3,(H,17,20)
• InChIKey: BGWUOKWJNNOZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3803132
• LogD (pH = 7.4): 0.3064066
• Log P: 1.6854157
• 摩尔折射率: 91.9703 cm^3
• 极化性: 34.210453 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.7
• LOG S: -3.73
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4