(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoate

• ChemBase编号: 195165
• 分子式: C26H31NO2
• 平均质量: 389.52984
• 单一同位素质量: 389.23547924
• SMILES: N12[C@@H]([C@H](COC(=O)/C=C(/C=C/c3cc4c(cc3)cccc4)\C)CCC1)CCCC2
• Canonical SMILES: O=C(/C=C(/C=C/c1ccc2c(c1)cccc2)\C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H31NO2/c1-20(11-12-21-13-14-22-7-2-3-8-23(22)18-21)17-26(28)29-19-24-9-6-16-27-15-5-4-10-25(24)27/h2-3,7-8,11-14,17-18,24-25H,4-6,9-10,15-16,19H2,1H3/b12-11+,20-17+/t24-,25+/m0/s1
• InChIKey: IGDFWKVJPRWUFQ-XPFWQDJXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoate

登记号

• PubChem SID: 164251075
• PubChem CID: 16398515

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3924482
• LogD (pH = 7.4): 3.827061
• Log P: 5.714464
• 摩尔折射率: 120.8623 cm^3
• 极化性: 47.82201 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds