(1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 2-oxo-2H-chromene-3-carboxylate

• ChemBase编号: 188987
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)OC[C@@H]1[C@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)OC[C@H]1CCCN2[C@H]1CCCC2
• InChI: InChI=1S/C20H23NO4/c22-19(16-12-14-6-1-2-9-18(14)25-20(16)23)24-13-15-7-5-11-21-10-4-3-8-17(15)21/h1-2,6,9,12,15,17H,3-5,7-8,10-11,13H2/t15-,17+/m1/s1
• InChIKey: RSECRXHUBSWNPG-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 2-oxo-2H-chromene-3-carboxylate
• IUPAC传统名: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 2-oxochromene-3-carboxylate

登记号

• PubChem SID: 164244897
• PubChem CID: 6921240

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13308913
• LogD (pH = 7.4): 1.3015237
• Log P: 3.188927
• 摩尔折射率: 94.3745 cm^3
• 极化性: 36.791306 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