8-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}quinoline

• ChemBase编号: 189599
• 分子式: C19H24N2S
• 平均质量: 312.47226
• 单一同位素质量: 312.16601978
• SMILES: N12[C@@H]([C@H](CSc3c4ncccc4ccc3)CCC1)CCCC2
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CSc1cccc2c1nccc2
• InChI: InChI=1S/C19H24N2S/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2/t16-,17+/m0/s1
• InChIKey: AGHBXQNGLDCAHT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 8-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}quinoline
• IUPAC传统名: 8-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}quinoline

登记号

• PubChem SID: 164245509
• PubChem CID: 11874045

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7550134
• LogD (pH = 7.4): 2.1708572
• Log P: 4.0944366
• 摩尔折射率: 94.7699 cm^3
• 极化性: 38.576237 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds