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

• ChemBase ID: 436512
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCc1ncccc1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C25H25N3O2/c1-30-24-11-10-19(18-7-3-2-4-8-18)15-22(24)28-21-16-23(25(28)29)27(17-21)14-12-20-9-5-6-13-26-20/h2-11,13,15,21,23H,12,14,16-17H2,1H3/t21-,23-/m0/s1
• InChIKey: AMRPTNYZVYCVDJ-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -3.64
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.4308822
• LogD (pH = 7.4): 3.239145
• Log P: 3.2699933
• Molar Refractivity: 116.0411 cm^3
• Polarizability: 46.60311 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.35404
• H Acceptors: 4