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

• ChemBase编号: 186460
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N12[C@@H]([C@H](COC(=O)COc3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(COc1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25NO3/c20-18(14-21-16-8-2-1-3-9-16)22-13-15-7-6-12-19-11-5-4-10-17(15)19/h1-3,8-9,15,17H,4-7,10-14H2/t15-,17+/m0/s1
• InChIKey: DIKOUAQKMBITBO-DOTOQJQBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242370
• PubChem CID: 11873331

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44142178
• LogD (pH = 7.4): 0.9969441
• Log P: 2.8785486
• 摩尔折射率: 85.3574 cm^3
• 极化性: 33.93619 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