(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-oxo-6-pentyl-2H-pyran-3-carboxylate

• ChemBase编号: 188774
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: c1(c(=O)oc(cc1)CCCCC)C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCCCCc1ccc(c(=O)o1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H31NO4/c1-2-3-4-9-17-11-12-18(21(24)26-17)20(23)25-15-16-8-7-14-22-13-6-5-10-19(16)22/h11-12,16,19H,2-10,13-15H2,1H3/t16-,19+/m0/s1
• InChIKey: IBTXHLUOGHLSCI-QFBILLFUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244684
• PubChem CID: 11873889

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88787484
• LogD (pH = 7.4): 2.3224876
• Log P: 4.209891
• 摩尔折射率: 103.0675 cm^3
• 极化性: 39.796272 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 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