3-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide

• ChemBase编号: 652531
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCC(=O)N(C)C)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CCC(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-24(2)22(27)11-12-25-15-18-14-20(25)23(28)26(18)19-13-17(9-10-21(19)29-3)16-7-5-4-6-8-16/h4-10,13,18,20H,11-12,14-15H2,1-3H3/t18-,20-/m0/s1
• InChIKey: WBMZESNAWJXKSE-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide
• 别名: 3-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 17.35399
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6894589
• LogD (pH = 7.4): 1.7392671
• Log P: 1.8001136
• 摩尔折射率: 111.8078 cm^3
• 极化性: 44.68375 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.04
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6