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

• ChemBase编号: 467552
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCC(=O)O)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CCC(=O)O)c1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-27-19-8-7-15(14-5-3-2-4-6-14)11-17(19)23-16-12-18(21(23)26)22(13-16)10-9-20(24)25/h2-8,11,16,18H,9-10,12-13H2,1H3,(H,24,25)/t16-,18-/m0/s1
• InChIKey: BFVYAKUSAOYXIA-WMZOPIPTSA-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]propanoic acid
• IUPAC传统名: 3-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
• 别名: 3-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 2.982702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4418012
• LogD (pH = 7.4): -1.0129412
• Log P: -0.42759418
• 摩尔折射率: 100.1922 cm^3
• 极化性: 40.293015 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.24
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6