(1S,4S)-5-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 395692
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C(=O)[C@H]2N(Cc3n(cnc3)CC)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cncn1CC)c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-3-26-16-25-13-20(26)15-27-14-19-12-22(27)24(29)28(19)21-11-18(9-10-23(21)30-2)17-7-5-4-6-8-17/h4-11,13,16,19,22H,3,12,14-15H2,1-2H3/t19-,22-/m0/s1
• InChIKey: YUQGPKRKKVWHQQ-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[(3-ethylimidazol-4-yl)methyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(4-methoxy-3-biphenylyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.48
• LOG S: -4.25
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.9136758
• LogD (pH = 7.4): 2.512759
• Log P: 2.5511963
• 摩尔折射率: 116.4984 cm^3
• 极化性: 46.127747 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.343246
• 质子受体: 4
• 质子供体: 0