(1R,5S,8R)-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 653679
• 分子式: C17H20F5N3O
• 平均质量: 377.352216
• 单一同位素质量: 377.15265338
• SMILES: N1(C(=O)Nc2cc(c(C(F)(F)F)cc2F)F)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cc(F)c(cc1F)C(F)(F)F)C
• InChI: InChI=1S/C17H20F5N3O/c1-24(2)15-9-3-4-10(15)8-25(7-9)16(26)23-14-6-12(18)11(5-13(14)19)17(20,21)22/h5-6,9-10,15H,3-4,7-8H2,1-2H3,(H,23,26)/t9-,10+,15+
• InChIKey: NPQPQXVYPRHUSQ-RTUWITSCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.204738
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4535776
• LogD (pH = 7.4): 0.42535093
• Log P: 2.756665
• 摩尔折射率: 88.2793 cm^3
• 极化性: 31.84415 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.48
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3