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

• ChemBase编号: 593594
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(=O)c(c[nH]3)C)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H28N4O3/c1-12-7-22-19(13(2)20(12)26)11-24-8-16-5-6-17(9-24)25(21(16)27)10-18-14(3)23-28-15(18)4/h7,16-17H,5-6,8-11H2,1-4H3,(H,22,26)/t16-,17+/m0/s1
• InChIKey: SGLAOXXTDBJMAX-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.837891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30953562
• LogD (pH = 7.4): 0.98649675
• Log P: 1.1063817
• 摩尔折射率: 108.7607 cm^3
• 极化性: 40.59509 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 1.13
• LOG S: -2.97
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4