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

• ChemBase编号: 326943
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)[C@@H]2CN(c3c(c(ncc3)OC)C#N)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: COc1nccc(c1C#N)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H23N5O3/c1-12-17(13(2)28-23-12)11-25-15-5-4-14(20(25)26)9-24(10-15)18-6-7-22-19(27-3)16(18)8-21/h6-7,14-15H,4-5,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: OAJNPWVXKOTQMT-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]-2-methoxypyridine-3-carbonitrile
• 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]-2-methoxypyridine-3-carbonitrile
• 别名: 4-{(1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3321012
• LogD (pH = 7.4): 1.334094
• Log P: 1.3341194
• 摩尔折射率: 104.1685 cm^3
• 极化性: 38.566784 Å^3
• 极化表面积: 95.49 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: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.68
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 4