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

• ChemBase编号: 758056
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCC(=O)N(C)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CN(C(=O)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H28N4O4/c1-12-16(13(2)27-20-12)11-23-15-6-5-14(19(23)26)9-22(10-15)18(25)8-7-17(24)21(3)4/h14-15H,5-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: PYPASETYJNEQLL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.94008696
• LogD (pH = 7.4): -0.9400447
• Log P: -0.94004416
• 摩尔折射率: 100.1087 cm^3
• 极化性: 37.875538 Å^3
• 极化表面积: 86.96 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: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.63
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5