(1R,5S,8R)-3-[(2-methoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 725313
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: c1(c2c(ccc1OC)cccc2)CN1C[C@H]2[C@H]([C@@H](C1)CC2)O
• Canonical SMILES: COc1ccc2c(c1CN1C[C@@H]3CC[C@H](C1)[C@@H]3O)cccc2
• InChI: InChI=1S/C19H23NO2/c1-22-18-9-8-13-4-2-3-5-16(13)17(18)12-20-10-14-6-7-15(11-20)19(14)21/h2-5,8-9,14-15,19,21H,6-7,10-12H2,1H3/t14-,15+,19+
• InChIKey: HJHJAXFXOSGDPU-QWHZDKJVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-[(2-methoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8R)-3-[(2-methoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-[(2-methoxy-1-naphthyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.615688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68795323
• LogD (pH = 7.4): 0.85678726
• Log P: 2.559429
• 摩尔折射率: 88.269 cm^3
• 极化性: 35.81546 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.47
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3