1-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase编号: 327693
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C(=O)Cc2c(OC)cccc2)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C17H23NO3/c1-20-15-6-4-3-5-12(15)9-16(19)18-10-13-7-8-14(11-18)17(13)21-2/h3-6,13-14,17H,7-11H2,1-2H3/t13-,14+,17+
• InChIKey: FEEZITLKNOWKSX-HALDLXJZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methoxyphenyl)ethanone
• 别名: (8-syn)-8-methoxy-3-[(2-methoxyphenyl)acetyl]-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5498395
• LogD (pH = 7.4): 1.5498396
• Log P: 1.5498396
• 摩尔折射率: 80.9505 cm^3
• 极化性: 31.702648 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.98
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4