3-{[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile

• ChemBase编号: 684110
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(C#N)ccc1)Cc1c(onc1C)C
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H24N4O2/c1-14-20(15(2)27-23-14)13-25-19-7-6-18(21(25)26)11-24(12-19)10-17-5-3-4-16(8-17)9-22/h3-5,8,18-19H,6-7,10-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: ZSPGVXPMCYOAKM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• 别名: 3-({(1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.036490776
• LogD (pH = 7.4): 1.5981091
• Log P: 1.9483585
• 摩尔折射率: 103.6628 cm^3
• 极化性: 39.1102 Å^3
• 极化表面积: 73.37 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.4
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 4