4-(4-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 541503
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H34N2O/c1-21(2,24)12-11-16-5-7-17(8-6-16)13-23-14-18-9-10-19(15-23)20(18)22(3)4/h5-8,18-20,24H,9-15H2,1-4H3/t18-,19+,20+
• InChIKey: FYBVXLUPYMREOX-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(4-{[(8-syn)-8-(dimethylamino)-3-azabicyclo[3.2.1]oct-3-yl]methyl}phenyl)-2-methylbutan-2-ol

理论计算性质

JChem

• Acid pKa: 15.385129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5051203
• LogD (pH = 7.4): 0.120203294
• Log P: 3.0994017
• 摩尔折射率: 102.3113 cm^3
• 极化性: 40.12499 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.04
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6