(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3,4,5-triethoxybenzoate

• ChemBase编号: 190104
• 分子式: C23H35NO5
• 平均质量: 405.5277
• 单一同位素质量: 405.25152323
• SMILES: c1(c(cc(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H35NO5/c1-4-26-20-14-18(15-21(27-5-2)22(20)28-6-3)23(25)29-16-17-10-9-13-24-12-8-7-11-19(17)24/h14-15,17,19H,4-13,16H2,1-3H3/t17-,19+/m0/s1
• InChIKey: XHARXYQBNGIUEY-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3,4,5-triethoxybenzoate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3,4,5-triethoxybenzoate

登记号

• PubChem SID: 164246014
• PubChem CID: 11874113

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6954354
• LogD (pH = 7.4): 2.1377375
• Log P: 4.01323
• 摩尔折射率: 113.7012 cm^3
• 极化性: 44.475636 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 10
• 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