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

• ChemBase编号: 591038
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C1CCN(C(=O)OCC)CC1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C26H31N3O4/c1-3-33-26(31)27-13-11-20(12-14-27)28-17-21-16-23(28)25(30)29(21)22-15-19(9-10-24(22)32-2)18-7-5-4-6-8-18/h4-10,15,20-21,23H,3,11-14,16-17H2,1-2H3/t21-,23-/m0/s1
• InChIKey: DKXWHLQTKJIDTA-GMAHTHKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.346264
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75884163
• LogD (pH = 7.4): 2.362594
• Log P: 2.6745076
• 摩尔折射率: 125.5027 cm^3
• 极化性: 50.164825 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 4.98
• LOG S: -4.41
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3