butyl (1S)-octahydro-1H-quinolizin-1-ylmethyl methylphosphonate hydrochloride

• ChemBase编号: 184490
• 分子式: C15H31ClNO3P
• 平均质量: 339.838301
• 单一同位素质量: 339.17300817
• SMILES: P(=O)(OC[C@@H]1C2N(CCC1)CCCC2)(OCCCC)C.Cl
• Canonical SMILES: CCCCOP(=O)(OC[C@H]1CCCN2C1CCCC2)C.Cl
• InChI: InChI=1S/C15H30NO3P.ClH/c1-3-4-12-18-20(2,17)19-13-14-8-7-11-16-10-6-5-9-15(14)16;/h14-15H,3-13H2,1-2H3;1H/t14-,15?,20?;/m1./s1
• InChIKey: QRRBGSJOIXJRPS-DQBGKMJDSA-N

名称和登记号

名称

• IUPAC标准名: butyl (1S)-octahydro-1H-quinolizin-1-ylmethyl methylphosphonate hydrochloride
• IUPAC传统名: butyl (1S)-octahydro-1H-quinolizin-1-ylmethyl methylphosphonate hydrochloride

登记号

• PubChem SID: 164240400
• PubChem CID: 52993374

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.82433313
• LogD (pH = 7.4): 0.77362615
• Log P: 2.5148575
• 摩尔折射率: 81.9987 cm^3
• 极化性: 33.096813 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

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