2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 565820
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ccccc2)c(c(cc(n1)C)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H24N4O/c1-15-10-16(2)24-21(20(15)11-23)25-13-18-8-9-19(14-25)26(22(18)27)12-17-6-4-3-5-7-17/h3-7,10,18-19H,8-9,12-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: MFFJGIKAAAYYKL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(1S*,5R*)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3972428
• LogD (pH = 7.4): 3.440524
• Log P: 3.4411054
• 摩尔折射率: 106.1548 cm^3
• 极化性: 40.006466 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.66
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3