(1R)-octahydro-1H-quinolizin-1-ylmethyl propyl methylphosphonate hydrochloride

• ChemBase编号: 184728
• 分子式: C14H29ClNO3P
• 平均质量: 325.811721
• 单一同位素质量: 325.1573581
• SMILES: P(=O)(OC[C@H]1C2N(CCC1)CCCC2)(OCCC)C.Cl
• Canonical SMILES: CCCOP(=O)(OC[C@@H]1CCCN2C1CCCC2)C.Cl
• InChI: InChI=1S/C14H28NO3P.ClH/c1-3-11-17-19(2,16)18-12-13-7-6-10-15-9-5-4-8-14(13)15;/h13-14H,3-12H2,1-2H3;1H/t13-,14?,19?;/m0./s1
• InChIKey: ZCXVXSZSMLZSMV-JVJLXICDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240638
• PubChem CID: 52993389

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2445724
• LogD (pH = 7.4): 0.35338697
• Log P: 2.0946183
• 摩尔折射率: 77.3977 cm^3
• 极化性: 31.259476 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: C-P Diastereomers
• 分类: Rare Derivatives of Natural Compounds