(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride

• ChemBase编号: 191706
• 分子式: C22H26ClNO3
• 平均质量: 387.89974
• 单一同位素质量: 387.16012138
• SMILES: C(=O)(C(c1ccccc1)(c1ccccc1)O)OC1C[C@H]2N([C@@H](C1)CC2)C.Cl
• Canonical SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(c1ccccc1)(c1ccccc1)O.Cl
• InChI: InChI=1S/C22H25NO3.ClH/c1-23-18-12-13-19(23)15-20(14-18)26-21(24)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-20,25H,12-15H2,1H3;1H/t18-,19+,20?
• InChIKey: KBGDDPWSFYFMKX-IIPFOPBBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride
• IUPAC传统名: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride

登记号

• PubChem SID: 164247616
• PubChem CID: 3084624

理论计算性质

• Acid pKa: 11.058811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.095747255
• LogD (pH = 7.4): 1.2785552
• Log P: 3.124127
• 摩尔折射率: 100.5837 cm^3
• 极化性: 39.78129 Å^3
• 极化表面积: 49.77 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds