(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl adamantane-1-carboxylate

• ChemBase编号: 187269
• 分子式: C21H33NO2
• 平均质量: 331.49222
• 单一同位素质量: 331.2511293
• SMILES: C12(C(=O)OC[C@H]3[C@@H]4N(CCC3)CCCC4)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H33NO2/c23-20(21-11-15-8-16(12-21)10-17(9-15)13-21)24-14-18-4-3-7-22-6-2-1-5-19(18)22/h15-19H,1-14H2/t15?,16?,17?,18-,19+,21?/m0/s1
• InChIKey: QJFVOGPINUBXND-GELQRLDPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243179
• PubChem CID: 11873492

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6447966
• LogD (pH = 7.4): 2.0831623
• Log P: 3.9647672
• 摩尔折射率: 95.1399 cm^3
• 极化性: 38.0544 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

• 分类: Derivatives & analogs of Natural Compounds