6-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}naphthalen-2-ol

• ChemBase编号: 691833
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1cc2c(cc(cc2)O)cc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)ccc(c2)O)C
• InChI: InChI=1S/C20H26N2O/c1-21(2)20-17-5-6-18(20)13-22(12-17)11-14-3-4-16-10-19(23)8-7-15(16)9-14/h3-4,7-10,17-18,20,23H,5-6,11-13H2,1-2H3/t17-,18+,20+
• InChIKey: DATOARSXHWSEHV-RUYXUALKSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}naphthalen-2-ol
• IUPAC传统名: 6-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}naphthalen-2-ol
• 别名: 6-{[(8-syn)-8-(dimethylamino)-3-azabicyclo[3.2.1]oct-3-yl]methyl}-2-naphthol

理论计算性质

JChem

• Acid pKa: 9.697634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3786746
• LogD (pH = 7.4): 0.20810828
• Log P: 2.193346
• 摩尔折射率: 95.5135 cm^3
• 极化性: 38.536167 Å^3
• 极化表面积: 26.71 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: 3.0
• LOG S: -2.44
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3