(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-methyl-4-(3-methylphenyl)butanoate

• ChemBase编号: 187098
• 分子式: C22H33NO2
• 平均质量: 343.50292
• 单一同位素质量: 343.2511293
• SMILES: N12[C@@H]([C@H](COC(=O)CC(Cc3cc(ccc3)C)C)CCC1)CCCC2
• Canonical SMILES: CC(Cc1cccc(c1)C)CC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33NO2/c1-17-7-5-8-19(13-17)14-18(2)15-22(24)25-16-20-9-6-12-23-11-4-3-10-21(20)23/h5,7-8,13,18,20-21H,3-4,6,9-12,14-16H2,1-2H3/t18?,20-,21+/m0/s1
• InChIKey: AQCXSWOGSGUXKS-QYAPWVIVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-methyl-4-(3-methylphenyl)butanoate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-methyl-4-(3-methylphenyl)butanoate

登记号

• PubChem SID: 164243008
• PubChem CID: 16396733

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5655922
• LogD (pH = 7.4): 3.003958
• Log P: 4.885563
• 摩尔折射率: 102.909 cm^3
• 极化性: 40.56645 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds