dimethyl({[1-methyl-2-(2-methylpropyl)-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine

• ChemBase ID: 554234
• Molecular Formular: C25H39N5O3S
• Molecular Mass: 489.67386
• Monoisotopic Mass: 489.27736113
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N1CC2(CC1CC(C2)(C)C)C)C
• InChI: InChI=1S/C25H39N5O3S/c1-16(2)9-21-26-20-11-17(27-34(32,33)28(6)7)10-19(22(20)29(21)8)23(31)30-15-25(5)13-18(30)12-24(3,4)14-25/h10-11,16,18,27H,9,12-15H2,1-8H3
• InChIKey: BQRIWKFJIFMSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[1-methyl-2-(2-methylpropyl)-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine
• IUPAC Traditional name: dimethyl({[1-methyl-2-(2-methylpropyl)-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,3-benzodiazol-5-yl]sulfamoyl})amine
• Synonyms: N'-{2-isobutyl-1-methyl-7-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1H-benzimidazol-5-yl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.444193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4831152
• LogD (pH = 7.4): 2.8984532
• Log P: 2.9120066
• Molar Refractivity: 134.7805 cm^3
• Polarizability: 53.996635 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.33
• LOG S: -7.47
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3