(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl pentyl methyl(sulfanylidene)phosphonite hydrochloride

• ChemBase编号: 180945
• 分子式: C16H33ClNO2PS
• 平均质量: 369.930481
• 单一同位素质量: 369.16581461
• SMILES: P(=S)(OC[C@H]1[C@@H]2N(CCC1)CCCC2)(OCCCCC)C.Cl
• Canonical SMILES: CCCCCOP(=S)(OC[C@@H]1CCCN2[C@@H]1CCCC2)C.Cl
• InChI: InChI=1S/C16H32NO2PS.ClH/c1-3-4-7-13-18-20(2,21)19-14-15-9-8-12-17-11-6-5-10-16(15)17;/h15-16H,3-14H2,1-2H3;1H/t15-,16+,20?;/m0./s1
• InChIKey: IPMUDROHMICVSB-GMURKARXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl pentyl methyl(sulfanylidene)phosphonite hydrochloride
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl pentyl methyl(sulfanylidene)phosphonite hydrochloride

登记号

• PubChem SID: 164236855
• PubChem CID: 52993144

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.41786247
• LogD (pH = 7.4): 2.021735
• Log P: 3.7506268
• 摩尔折射率: 94.5906 cm^3
• 极化性: 38.32444 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds