4-{[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid

• ChemBase ID: 603414
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(C(=O)O)cc1)N(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)25(23,24)20-11-14-5-8-16(12-20)19(10-14)9-13-3-6-15(7-4-13)17(21)22/h3-4,6-7,14,16H,5,8-12H2,1-2H3,(H,21,22)/t14-,16-/m1/s1
• InChIKey: DKJMUNLGLYNXHW-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• Synonyms: 4-({(1R*,5R*)-3-[(dimethylamino)sulfonyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.696847
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9881124
• LogD (pH = 7.4): -2.1194885
• Log P: -1.9888974
• Molar Refractivity: 96.1687 cm^3
• Polarizability: 38.006416 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -2.24
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3