6-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-2-carbonitrile

• ChemBase编号: 408777
• 分子式: C24H20N4O2
• 平均质量: 396.4412
• 单一同位素质量: 396.1586259
• SMILES: N1(C(=O)[C@H]2N(c3nc(C#N)ccc3)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)c1cccc(n1)C#N)c1ccccc1
• InChI: InChI=1S/C24H20N4O2/c1-30-22-11-10-17(16-6-3-2-4-7-16)12-20(22)28-19-13-21(24(28)29)27(15-19)23-9-5-8-18(14-25)26-23/h2-12,19,21H,13,15H2,1H3/t19-,21-/m0/s1
• InChIKey: JYUMMDIPHZILEO-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-2-carbonitrile
• 别名: 6-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.160993
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9543402
• LogD (pH = 7.4): 3.954557
• Log P: 3.9545598
• 摩尔折射率: 113.4129 cm^3
• 极化性: 44.41572 Å^3
• 极化表面积: 69.46 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.85
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4