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

• ChemBase编号: 773988
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CC(=O)N)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CC(=O)N)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-26-18-8-7-14(13-5-3-2-4-6-13)9-16(18)23-15-10-17(20(23)25)22(11-15)12-19(21)24/h2-9,15,17H,10-12H2,1H3,(H2,21,24)/t15-,17-/m0/s1
• InChIKey: WIASOJPOASXJCJ-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.552014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0612626
• LogD (pH = 7.4): 1.1150185
• Log P: 1.1157488
• 摩尔折射率: 97.315 cm^3
• 极化性: 39.152634 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.43
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5