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

• ChemBase编号: 352715
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)[C@@H]2CN(c3c(C#N)cccn3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: N#Cc1cccnc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H21N5O2/c1-12-17(13(2)26-22-12)11-24-16-6-5-15(19(24)25)9-23(10-16)18-14(8-20)4-3-7-21-18/h3-4,7,15-16H,5-6,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: RMLQBVSJGFFEMH-JKSUJKDBSA-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]pyridine-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]pyridine-3-carbonitrile
• 别名: 2-{(1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4908652
• LogD (pH = 7.4): 1.4917791
• Log P: 1.4917908
• 摩尔折射率: 97.7053 cm^3
• 极化性: 36.022972 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: 0.87
• LOG S: -2.77
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3