(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(4-methoxyphenyl)acetate

• ChemBase编号: 186027
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N12[C@@H]([C@H](COC(=O)Cc3ccc(cc3)OC)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)CC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27NO3/c1-22-17-9-7-15(8-10-17)13-19(21)23-14-16-5-4-12-20-11-3-2-6-18(16)20/h7-10,16,18H,2-6,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: IKCKHIMVLASZLO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(4-methoxyphenyl)acetate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(4-methoxyphenyl)acetate

登记号

• PubChem SID: 164241937
• PubChem CID: 11873185

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2816569
• LogD (pH = 7.4): 1.1567088
• Log P: 3.0383136
• 摩尔折射率: 90.5804 cm^3
• 极化性: 35.77472 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

• 分类: Derivatives & analogs of Natural Compounds