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

• ChemBase ID: 831704
• Molecular Formular: C21H24N2O4S
• Molecular Mass: 400.49126
• Monoisotopic Mass: 400.14567826
• SMILES: [C@@H]12N(S(=O)(=O)CCC)C[C@@H](N(C1=O)c1cc(ccc1OC)c1ccccc1)C2
• Canonical SMILES: CCCS(=O)(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C21H24N2O4S/c1-3-11-28(25,26)22-14-17-13-19(22)21(24)23(17)18-12-16(9-10-20(18)27-2)15-7-5-4-6-8-15/h4-10,12,17,19H,3,11,13-14H2,1-2H3/t17-,19-/m0/s1
• InChIKey: CMDXPKMRKKJVDN-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750837
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1981606
• LogD (pH = 7.4): 2.1981606
• Log P: 2.1981606
• Molar Refractivity: 106.6768 cm^3
• Polarizability: 43.56495 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -4.99
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5