8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylbutanoate hydrochloride

• ChemBase编号: 53476
• 分子式: C18H26ClNO2
• 平均质量: 323.85754
• 单一同位素质量: 323.16520676
• SMILES: N1(C2CC(OC(=O)C(c3ccccc3)CC)CC1CC2)C.Cl
• Canonical SMILES: CCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C.Cl
• InChI: InChI=1S/C18H25NO2.ClH/c1-3-17(13-7-5-4-6-8-13)18(20)21-16-11-14-9-10-15(12-16)19(14)2;/h4-8,14-17H,3,9-12H2,1-2H3;1H
• InChIKey: VEUYDINLFCGWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylbutanoate hydrochloride
• IUPAC传统名: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylbutanoate hydrochloride
• 别名: 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl-2-phenylbutanoate hydrochloride

登记号

• MDL号: MFCD16885705
• PubChem SID: 162058239
• PubChem CID: 45382087

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.054761764
• LogD (pH = 7.4): 1.3195957
• Log P: 3.2965808
• 摩尔折射率: 83.6427 cm^3
• 极化性: 33.26482 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false