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

• ChemBase ID: 668272
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)c1n[nH]cc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1n[nH]cc1)c1ccccc1
• InChI: InChI=1S/C22H20N4O3/c1-29-20-8-7-15(14-5-3-2-4-6-14)11-18(20)26-16-12-19(22(26)28)25(13-16)21(27)17-9-10-23-24-17/h2-11,16,19H,12-13H2,1H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: MYZVUKYLWWVUAN-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.251746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2158017
• LogD (pH = 7.4): 2.2152052
• Log P: 2.2158113
• Molar Refractivity: 107.6653 cm^3
• Polarizability: 41.976982 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.72
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4