2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 859703
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)c(C(=O)N)ccc(n1)C(F)(F)F
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(ccc1C(=O)N)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-21-9-3-2-8(14(21)24)6-22(7-9)13-10(12(19)23)4-5-11(20-13)15(16,17)18/h4-5,8-9H,2-3,6-7H2,1H3,(H2,19,23)/t8-,9+/m0/s1
• InChIKey: GESZLTGXFIDQGI-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.559587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3300432
• LogD (pH = 7.4): 1.3300834
• Log P: 1.3300836
• 摩尔折射率: 80.868 cm^3
• 极化性: 29.208511 Å^3
• 极化表面积: 79.53 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: 1.52
• LOG S: -2.99
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3