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

• ChemBase ID: 581725
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCOC)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COCCN1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-25-11-10-22-14-17-13-19(22)21(24)23(17)18-12-16(8-9-20(18)26-2)15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13-14H2,1-2H3/t17-,19-/m0/s1
• InChIKey: JWJPOJFGRRODRD-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.35187
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6976008
• LogD (pH = 7.4): 2.3762999
• Log P: 2.3977325
• Molar Refractivity: 100.4517 cm^3
• Polarizability: 40.491352 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -4.08
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6