(1S,4S)-5-cyclobutanecarbonyl-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 550602
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)C1CCC1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)C1CCC1)c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-28-21-11-10-17(15-6-3-2-4-7-15)12-19(21)25-18-13-20(23(25)27)24(14-18)22(26)16-8-5-9-16/h2-4,6-7,10-12,16,18,20H,5,8-9,13-14H2,1H3/t18-,20-/m0/s1
• InChIKey: FPHPBZLGZTXEIL-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-cyclobutanecarbonyl-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-cyclobutanecarbonyl-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(cyclobutylcarbonyl)-2-(4-methoxy-3-biphenylyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.1184225
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.895967
• LogD (pH = 7.4): 2.8959672
• Log P: 2.8959672
• 摩尔折射率: 105.6796 cm^3
• 极化性: 42.42579 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.93
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3