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

• ChemBase编号: 186802
• 分子式: C26H31NO2
• 平均质量: 389.52984
• 单一同位素质量: 389.23547924
• SMILES: C1(C(C1)C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1CC1(c1ccccc1)c1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H31NO2/c28-25(29-19-20-10-9-17-27-16-8-7-15-24(20)27)23-18-26(23,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-6,11-14,20,23-24H,7-10,15-19H2/t20-,23?,24+/m0/s1
• InChIKey: KHFKPQUVHDDJDC-OTHQKOMUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242712
• PubChem CID: 16396665

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.676145
• LogD (pH = 7.4): 3.1145108
• Log P: 4.9961157
• 摩尔折射率: 126.5026 cm^3
• 极化性: 45.838047 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: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds