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

• ChemBase ID: 864996
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)[C@@H](C(C)C)O
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)[C@@H](C(C)C)O)c1ccccc1
• InChI: InChI=1S/C23H26N2O4/c1-14(2)21(26)23(28)24-13-17-12-19(24)22(27)25(17)18-11-16(9-10-20(18)29-3)15-7-5-4-6-8-15/h4-11,14,17,19,21,26H,12-13H2,1-3H3/t17-,19-,21+/m0/s1
• InChIKey: YUHDSLLEWCRLGV-HFSMHLIXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 43.767776 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.939912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3106139
• LogD (pH = 7.4): 2.3106124
• Log P: 2.3106139
• Molar Refractivity: 108.8711 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.47