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

• ChemBase ID: 591038
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidine-1-carboxylate
• Synonyms: ethyl 4-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.346264
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.75884163
• LogD (pH = 7.4): 2.362594
• Log P: 2.6745076
• Molar Refractivity: 125.5027 cm^3
• Polarizability: 50.164825 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.98
• LOG S: -4.41
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3