(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(3-bromo-4-methoxyphenyl)acetate

• ChemBase编号: 198954
• 分子式: C19H26BrNO3
• 平均质量: 396.31864
• 单一同位素质量: 395.1096057
• SMILES: N12[C@@H]([C@H](COC(=O)Cc3cc(c(cc3)OC)Br)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1Br)CC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26BrNO3/c1-23-18-8-7-14(11-16(18)20)12-19(22)24-13-15-5-4-10-21-9-3-2-6-17(15)21/h7-8,11,15,17H,2-6,9-10,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: RAHXPBOALFIWID-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(3-bromo-4-methoxyphenyl)acetate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(3-bromo-4-methoxyphenyl)acetate

登记号

• PubChem SID: 164254864
• PubChem CID: 6353687

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48709574
• LogD (pH = 7.4): 1.9254615
• Log P: 3.8070664
• 摩尔折射率: 98.2032 cm^3
• 极化性: 38.528255 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