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

• ChemBase编号: 475466
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)[C@H]2N(Cc3nc4c(n3C)cccc4)C[C@@H]1C2)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C22H24N4O2/c1-14-8-9-20(28-3)18(10-14)26-15-11-19(22(26)27)25(12-15)13-21-23-16-6-4-5-7-17(16)24(21)2/h4-10,15,19H,11-13H2,1-3H3/t15-,19-/m0/s1
• InChIKey: PQNCJTYBXZESDO-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-methoxy-5-methylphenyl)-5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.342703
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4121425
• LogD (pH = 7.4): 2.6151814
• Log P: 2.6184778
• 摩尔折射率: 107.06 cm^3
• 极化性: 42.60198 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.79
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3