2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 864722
• 分子式: C24H20N4O2
• 平均质量: 396.4412
• 单一同位素质量: 396.1586259
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)c1c(C#N)cccn1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)c1ncccc1C#N)c1ccccc1
• InChI: InChI=1S/C24H20N4O2/c1-30-22-10-9-17(16-6-3-2-4-7-16)12-20(22)28-19-13-21(24(28)29)27(15-19)23-18(14-25)8-5-11-26-23/h2-12,19,21H,13,15H2,1H3/t19-,21-/m0/s1
• InChIKey: ZJMLYDISISJGRT-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.159614
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5680356
• LogD (pH = 7.4): 3.568701
• Log P: 3.5687096
• 摩尔折射率: 113.7849 cm^3
• 极化性: 44.4116 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: 3.09
• LOG S: -4.99
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4