(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1-phenylcyclopentane-1-carboxylate hydrochloride

• ChemBase编号: 191566
• 分子式: C20H28ClNO2
• 平均质量: 349.89482
• 单一同位素质量: 349.18085682
• SMILES: N1([C@H]2C[C@@H](OC(=O)C3(c4ccccc4)CCCC3)C[C@@H]1CC2)C.Cl
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)C1(CCCC1)c1ccccc1.Cl
• InChI: InChI=1S/C20H27NO2.ClH/c1-21-16-9-10-17(21)14-18(13-16)23-19(22)20(11-5-6-12-20)15-7-3-2-4-8-15;/h2-4,7-8,16-18H,5-6,9-14H2,1H3;1H/t16-,17+,18+
• InChIKey: FQINUCVBBCMXRS-KJEGMACNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247476
• PubChem CID: 52993720

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.48209533
• LogD (pH = 7.4): 1.8564528
• Log P: 3.833438
• 摩尔折射率: 90.9425 cm^3
• 极化性: 36.219307 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

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