(1S,4S)-5-[(2S)-2-hydroxypropanoyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 791277
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)[C@@H](O)C
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)[C@@H](O)C)c1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-13(24)20(25)22-12-16-11-18(22)21(26)23(16)17-10-15(8-9-19(17)27-2)14-6-4-3-5-7-14/h3-10,13,16,18,24H,11-12H2,1-2H3/t13-,16-,18-/m0/s1
• InChIKey: PYGWPBJCVMDYAI-OWQGQXMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-5-[(2S)-2-hydroxypropanoyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-5-[(2S)-2-hydroxypropanoyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S,4S)-5-[(2S)-2-hydroxypropanoyl]-2-(4-methoxy-3-biphenylyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.460982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4231186
• LogD (pH = 7.4): 1.4231182
• Log P: 1.4231186
• Molar Refractivity: 99.8755 cm^3
• Polarizability: 40.083645 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.51
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4