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

• ChemBase编号: 189849
• 分子式: C15H27NO2
• 平均质量: 253.38038
• 单一同位素质量: 253.20417911
• SMILES: N12[C@@H]([C@H](COC(=O)C(C)(C)C)CCC1)CCCC2
• Canonical SMILES: O=C(C(C)(C)C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H27NO2/c1-15(2,3)14(17)18-11-12-7-6-10-16-9-5-4-8-13(12)16/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: JJYKYGSRKXDFDX-QWHCGFSZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245759
• PubChem CID: 11874079

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.158789
• LogD (pH = 7.4): 1.2795768
• Log P: 3.1611817
• 摩尔折射率: 73.0977 cm^3
• 极化性: 29.189526 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: Rare Derivatives of Natural Compounds