(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl pentyl methylphosphonate

• ChemBase编号: 185144
• 分子式: C16H32NO3P
• 平均质量: 317.403941
• 单一同位素质量: 317.21198052
• SMILES: P(=O)(OC[C@H]1[C@@H]2N(CCC1)CCCC2)(OCCCCC)C
• Canonical SMILES: CCCCCOP(=O)(OC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C16H32NO3P/c1-3-4-7-13-19-21(2,18)20-14-15-9-8-12-17-11-6-5-10-16(15)17/h15-16H,3-14H2,1-2H3/t15-,16+,21?/m0/s1
• InChIKey: OBQHAFZZMZRBHR-PTHSTZKBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241054
• PubChem CID: 6353361

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.40409395
• LogD (pH = 7.4): 1.1938654
• Log P: 2.9350967
• 摩尔折射率: 86.5997 cm^3
• 极化性: 34.93504 Å^3
• 极化表面积: 38.77 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

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds