(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-fluorobenzoate hydrochloride

• ChemBase编号: 185635
• 分子式: C17H23ClFNO2
• 平均质量: 327.8214232
• 单一同位素质量: 327.14013488
• SMILES: c1(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(F)cccc1.Cl
• Canonical SMILES: O=C(c1ccccc1F)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C17H22FNO2.ClH/c18-15-8-2-1-7-14(15)17(20)21-12-13-6-5-11-19-10-4-3-9-16(13)19;/h1-2,7-8,13,16H,3-6,9-12H2;1H/t13-,16+;/m0./s1
• InChIKey: PCHRNHAIGXKLPP-MELYUZJYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-fluorobenzoate hydrochloride
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-fluorobenzoate hydrochloride

登记号

• PubChem SID: 164241545
• PubChem CID: 52993434

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2435132
• LogD (pH = 7.4): 1.6907713
• Log P: 3.5585215
• 摩尔折射率: 80.2822 cm^3
• 极化性: 31.050976 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 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-(H+) Diastereomer
• 分类: Derivatives & analogs of Natural Compounds