(1S,5R)-3-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 577101
• 分子式: C17H22F3N3O
• 平均质量: 341.3712896
• 单一同位素质量: 341.171497
• SMILES: C1(=O)N([C@H]2CN(c3nc(cc(C(F)(F)F)c3)C)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O/c1-3-6-23-14-5-4-12(16(23)24)9-22(10-14)15-8-13(17(18,19)20)7-11(2)21-15/h7-8,12,14H,3-6,9-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: HMVAJZUNGQJMND-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8216423
• LogD (pH = 7.4): 2.9949923
• Log P: 3.1042936
• 摩尔折射率: 86.0257 cm^3
• 极化性: 31.60885 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4