(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(adamantan-1-yl)acetate

• ChemBase编号: 186495
• 分子式: C22H35NO2
• 平均质量: 345.5188
• 单一同位素质量: 345.26677937
• SMILES: C12(CC(=O)OC[C@H]3[C@@H]4N(CCC3)CCCC4)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H35NO2/c24-21(14-22-11-16-8-17(12-22)10-18(9-16)13-22)25-15-19-4-3-7-23-6-2-1-5-20(19)23/h16-20H,1-15H2/t16?,17?,18?,19-,20+,22?/m0/s1
• InChIKey: KOIVYNLRZMNEAK-GKHXVQBSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242405
• PubChem CID: 11873336

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.57743084
• LogD (pH = 7.4): 2.0157967
• Log P: 3.8974013
• 摩尔折射率: 99.6891 cm^3
• 极化性: 39.89731 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

• 分类: Derivatives & analogs of Natural Compounds