N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide

• ChemBase ID: 745020
• Molecular Formular: C25H35NO4S
• Molecular Mass: 445.6147
• Monoisotopic Mass: 445.22867961
• SMILES: S(=O)(=O)(C[C@@]12C([C@@H](CC1=O)CC2)(C)C)N(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1)(C)C
• InChI: InChI=1S/C25H35NO4S/c1-24(2)20-12-13-25(24,23(27)14-20)17-31(28,29)26(21-8-9-21)15-18-6-10-22(11-7-18)30-16-19-4-3-5-19/h6-7,10-11,19-21H,3-5,8-9,12-17H2,1-2H3/t20-,25-/m1/s1
• InChIKey: HEWWJXOHJCLBHO-CJFMBICVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide
• IUPAC Traditional name: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide
• Synonyms: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.963198
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1125956
• LogD (pH = 7.4): 4.1125956
• Log P: 4.1125956
• Molar Refractivity: 120.8195 cm^3
• Polarizability: 48.462772 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.98
• LOG S: -4.66
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 8