(1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 3-chloroadamantane-1-carboxylate

• ChemBase编号: 199230
• 分子式: C21H32ClNO2
• 平均质量: 365.93728
• 单一同位素质量: 365.21215695
• SMILES: [C@]12(C(=O)OC[C@@H]3[C@H]4N(CCC3)CCCC4)CC3(CC(C2)CC(C1)C3)Cl
• Canonical SMILES: O=C([C@]12CC3CC(C1)CC(C2)(C3)Cl)OC[C@H]1CCCN2[C@H]1CCCC2
• InChI: InChI=1S/C21H32ClNO2/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: IJUBJARZEOLNML-WMIGQQMCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 3-chloroadamantane-1-carboxylate
• IUPAC传统名: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 3-chloroadamantane-1-carboxylate

登记号

• PubChem SID: 164255140
• PubChem CID: 16399363

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6841812
• LogD (pH = 7.4): 2.122547
• Log P: 4.004152
• 摩尔折射率: 99.873 cm^3
• 极化性: 39.87705 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