(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4,4,4-trifluorobutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 781689
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCC(F)(F)F)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CCC(F)(F)F
• InChI: InChI=1S/C17H22F3N3O3/c1-10-14(11(2)26-21-10)9-23-13-4-3-12(16(23)25)7-22(8-13)15(24)5-6-17(18,19)20/h12-13H,3-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: GXXFQBZYYCQVND-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4,4,4-trifluorobutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4,4,4-trifluorobutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(4,4,4-trifluorobutanoyl)-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): 0.9299068
• LogD (pH = 7.4): 0.9299491
• Log P: 0.92994964
• 摩尔折射率: 87.611 cm^3
• 极化性: 32.39834 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.87
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5