(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

• ChemBase编号: 191579
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25NO4/c1-12-10-16(20)23-13(2)17(12)18(21)22-11-14-6-5-9-19-8-4-3-7-15(14)19/h10,14-15H,3-9,11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: CLHLJVPRRDQZCP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4-dimethyl-6-oxopyran-3-carboxylate

登记号

• PubChem SID: 164247489
• PubChem CID: 11874234

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8771815
• LogD (pH = 7.4): 0.55743134
• Log P: 2.4448345
• 摩尔折射率: 88.9474 cm^3
• 极化性: 34.27959 Å^3
• 极化表面积: 55.84 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