(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (5R)-3-bromoadamantane-1-carboxylate

• ChemBase编号: 209848
• 分子式: C21H32BrNO2
• 平均质量: 410.38828
• 单一同位素质量: 409.16164127
• SMILES: C12(C(=O)OC[C@H]3[C@@H]4N(CCC3)CCCC4)CC3(C[C@@H](C2)CC(C1)C3)Br
• Canonical SMILES: O=C(C12CC3C[C@H](C1)CC(C2)(C3)Br)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H32BrNO2/c22-21-11-15-8-16(12-21)10-20(9-15,14-21)19(24)25-13-17-4-3-7-23-6-2-1-5-18(17)23/h15-18H,1-14H2/t15-,16?,17+,18-,20?,21?/m1/s1
• InChIKey: FOMDFGUQTIWHEP-RDWCFKPFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (5R)-3-bromoadamantane-1-carboxylate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (5R)-3-bromoadamantane-1-carboxylate

登记号

• PubChem SID: 164265758
• PubChem CID: 16402987

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8696765
• LogD (pH = 7.4): 2.3080423
• Log P: 4.189647
• 摩尔折射率: 102.8565 cm^3
• 极化性: 40.6938 Å^3
• 极化表面积: 29.54 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: Derivatives & analogs of Natural Compounds