1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}methanesulfonamide

• ChemBase ID: 669569
• Molecular Formular: C24H32N4O3S
• Molecular Mass: 456.60088
• Monoisotopic Mass: 456.2195119
• SMILES: [C@]12(C([C@@H](CC1=O)CC2)(C)C)CS(=O)(=O)NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1
• Canonical SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2)(C)C
• InChI: InChI=1S/C24H32N4O3S/c1-16-7-6-8-18-21(16)26-20(27-22(18)28-11-4-5-12-28)14-25-32(30,31)15-24-10-9-17(13-19(24)29)23(24,2)3/h6-8,17,25H,4-5,9-15H2,1-3H3/t17-,24-/m1/s1
• InChIKey: PIDVIUHMOMDPRF-MZNJEOGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}methanesulfonamide
• IUPAC Traditional name: 1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}methanesulfonamide
• Synonyms: 1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.673761
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2987704
• LogD (pH = 7.4): 4.2873173
• Log P: 4.3081183
• Molar Refractivity: 125.2829 cm^3
• Polarizability: 49.766304 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.71
• LOG S: -5.94
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5