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

• ChemBase编号: 606909
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)[C@@H]2CN(c3c(C#N)ccc(n3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-4-5-15(8-21)19(22-12)24-9-16-6-7-17(10-24)25(20(16)26)11-18-13(2)23-27-14(18)3/h4-5,16-17H,6-7,9-11H2,1-3H3/t16-,17+/m0/s1
• InChIKey: LYAMDRGDZVGMJJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6184895
• LogD (pH = 7.4): 1.6231017
• Log P: 1.6231608
• 摩尔折射率: 102.2968 cm^3
• 极化性: 37.78289 Å^3
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.27
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3