(1S,6R)-9-[5-(trifluoromethyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 469028
• 分子式: C13H14F3N3O
• 平均质量: 285.2649696
• 单一同位素质量: 285.10889674
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O/c14-13(15,16)8-1-4-11(17-6-8)19-9-2-3-10(19)7-18-12(20)5-9/h1,4,6,9-10H,2-3,5,7H2,(H,18,20)/t9-,10+/m1/s1
• InChIKey: MRNWVFMALKAGDJ-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[5-(trifluoromethyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[5-(trifluoromethyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[5-(trifluoromethyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 12.434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.656572
• LogD (pH = 7.4): 1.8188995
• Log P: 1.8214594
• 摩尔折射率: 67.0322 cm^3
• 极化性: 24.436556 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.81
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1