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

• ChemBase编号: 442920
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: N1(C(=O)[C@H]2N(Cc3nc4c(n3C)cccc4)C[C@@H]1C2)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1[C@@H]2CN([C@H](C1=O)C2)Cc1nc2c(n1C)cccc2)OC
• InChI: InChI=1S/C22H24N4O3/c1-24-17-7-5-4-6-16(17)23-21(24)13-25-12-14-10-19(25)22(27)26(14)18-11-15(28-2)8-9-20(18)29-3/h4-9,11,14,19H,10,12-13H2,1-3H3/t14-,19-/m0/s1
• InChIKey: VIQPJCWTKQQVRV-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2,5-dimethoxyphenyl)-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: 17.337763
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7651091
• LogD (pH = 7.4): 1.9445524
• Log P: 1.9473852
• 摩尔折射率: 108.482 cm^3
• 极化性: 43.346123 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.97
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3