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

• ChemBase编号: 748554
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCSC(C)C
• Canonical SMILES: CC(SCCN1c2ccccc2NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C17H25N3OS/c1-13(2)22-12-11-20-15-6-4-3-5-14(15)19-17(16(20)21)7-9-18-10-8-17/h3-6,13,18-19H,7-12H2,1-2H3
• InChIKey: PCJMKKUZDOBBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[2-(propan-2-ylsulfanyl)ethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[2-(isopropylsulfanyl)ethyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[2-(isopropylthio)ethyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 13.408576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.723273
• LogD (pH = 7.4): -0.83161014
• Log P: 1.4792309
• 摩尔折射率: 94.2595 cm^3
• 极化性: 36.05324 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: 2.72
• LOG S: -3.85
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4