(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-bromobenzoate hydrochloride

• ChemBase编号: 181569
• 分子式: C17H23BrClNO2
• 平均质量: 388.72702
• 单一同位素质量: 387.06006866
• SMILES: N12[C@@H]([C@H](COC(=O)c3cc(Br)ccc3)CCC1)CCCC2.Cl
• Canonical SMILES: Brc1cccc(c1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C17H22BrNO2.ClH/c18-15-7-3-5-13(11-15)17(20)21-12-14-6-4-10-19-9-2-1-8-16(14)19;/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2;1H/t14-,16+;/m0./s1
• InChIKey: WYNHYAVGBWLIKT-KUARMEPBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-bromobenzoate hydrochloride
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-bromobenzoate hydrochloride

登记号

• PubChem SID: 164237479
• PubChem CID: 52993196

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8669765
• LogD (pH = 7.4): 2.309635
• Log P: 4.184572
• 摩尔折射率: 87.6886 cm^3
• 极化性: 34.119484 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
• 分类: Derivatives & analogs of Natural Compounds