(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (1R,2S)-2-phenylcyclopropane-1-carboxylate

• ChemBase编号: 187376
• 分子式: C20H27NO2
• 平均质量: 313.43388
• 单一同位素质量: 313.20417911
• SMILES: [C@@H]1([C@H](C1)c1ccccc1)C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C([C@@H]1C[C@@H]1c1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27NO2/c22-20(18-13-17(18)15-7-2-1-3-8-15)23-14-16-9-6-12-21-11-5-4-10-19(16)21/h1-3,7-8,16-19H,4-6,9-14H2/t16-,17+,18+,19+/m0/s1
• InChIKey: DCCMPFQEWVSVEQ-WJFTUGDTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (1R,2S)-2-phenylcyclopropane-1-carboxylate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (1R,2S)-2-phenylcyclopropane-1-carboxylate

登记号

• PubChem SID: 164243286
• PubChem CID: 11873521

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.24229386
• LogD (pH = 7.4): 1.6806597
• Log P: 3.5622644
• 摩尔折射率: 91.4381 cm^3
• 极化性: 36.221127 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Conformers (1:1)
• 分类: Derivatives & analogs of Natural Compounds