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

• ChemBase ID: 354637
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)CCO)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: OCCC(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-27-19-8-7-15(14-5-3-2-4-6-14)11-17(19)23-16-12-18(21(23)26)22(13-16)20(25)9-10-24/h2-8,11,16,18,24H,9-10,12-13H2,1H3/t16-,18-/m0/s1
• InChIKey: VOBUGLODEJLVAB-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.031411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.091367
• LogD (pH = 7.4): 1.091367
• Log P: 1.0913671
• Molar Refractivity: 100.081 cm^3
• Polarizability: 40.083645 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.21
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5