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

• ChemBase编号: 789928
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)[C@H]2N(Cc3nc4c(nc3C)cccc4)C[C@@H]1C2)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C23H24N4O2/c1-14-8-9-22(29-3)20(10-14)27-16-11-21(23(27)28)26(12-16)13-19-15(2)24-17-6-4-5-7-18(17)25-19/h4-10,16,21H,11-13H2,1-3H3/t16-,21-/m0/s1
• InChIKey: IQKZYCASCZIJQM-KKSFZXQISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.344156
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3737857
• LogD (pH = 7.4): 2.57086
• Log P: 2.5740519
• 摩尔折射率: 109.3875 cm^3
• 极化性: 44.016975 Å^3
• 极化表面积: 58.56 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: 4.11
• LOG S: -3.06
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3