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

• ChemBase ID: 510720
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)[C@@H]1OCCC1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)[C@H]1CCCO1)c1ccccc1
• InChI: InChI=1S/C23H24N2O4/c1-28-20-10-9-16(15-6-3-2-4-7-15)12-18(20)25-17-13-19(22(25)26)24(14-17)23(27)21-8-5-11-29-21/h2-4,6-7,9-10,12,17,19,21H,5,8,11,13-14H2,1H3/t17-,19-,21+/m0/s1
• InChIKey: UDYOMJXIWKRADB-HFSMHLIXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115582
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1152346
• LogD (pH = 7.4): 2.1152346
• Log P: 2.1152346
• Molar Refractivity: 107.4191 cm^3
• Polarizability: 43.11119 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -3.81
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4