(1R,5R)-6-(2-methoxyethyl)-3-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 787078
• 分子式: C17H24F3N3O
• 平均质量: 343.3871696
• 单一同位素质量: 343.18714706
• SMILES: N1(c2nc(cc(C(F)(F)F)c2)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H24F3N3O/c1-12-7-14(17(18,19)20)8-16(21-12)23-10-13-3-4-15(11-23)22(9-13)5-6-24-2/h7-8,13,15H,3-6,9-11H2,1-2H3/t13-,15-/m1/s1
• InChIKey: HLPQYXCAQKCPOP-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5064241
• LogD (pH = 7.4): 1.5651139
• Log P: 2.8375237
• 摩尔折射率: 88.1234 cm^3
• 极化性: 32.573036 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.38
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5