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

• ChemBase编号: 367033
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(ccc(c1)C)OC)C(=O)c1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C22H24N2O3/c1-13-5-6-20(27-4)18(10-13)24-17-11-19(22(24)26)23(12-17)21(25)16-8-14(2)7-15(3)9-16/h5-10,17,19H,11-12H2,1-4H3/t17-,19-/m0/s1
• InChIKey: IPRYFOFVLNMORY-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.108583
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4188156
• LogD (pH = 7.4): 3.4188156
• Log P: 3.4188156
• 摩尔折射率: 104.3373 cm^3
• 极化性: 39.51241 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -6.06
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2