bis(propan-2-yl) {[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}phosphonate

• ChemBase编号: 189053
• 分子式: C16H32NO3PS
• 平均质量: 349.468941
• 单一同位素质量: 349.18405152
• SMILES: P(=O)(SC[C@H]1[C@@H]2N(CCC1)CCCC2)(OC(C)C)OC(C)C
• Canonical SMILES: CC(OP(=O)(OC(C)C)SC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C16H32NO3PS/c1-13(2)19-21(18,20-14(3)4)22-12-15-8-7-11-17-10-6-5-9-16(15)17/h13-16H,5-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: JPIAAYXCUFYYGD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: bis(propan-2-yl) {[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}phosphonate
• IUPAC传统名: diisopropyl [(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanylphosphonate

登记号

• PubChem SID: 164244963
• PubChem CID: 6353009

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.33923715
• LogD (pH = 7.4): 1.8743762
• Log P: 3.5945852
• 摩尔折射率: 94.915 cm^3
• 极化性: 38.06339 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: C-P Diastereomers
• 分类: Derivatives & analogs of Natural Compounds