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

• ChemBase ID: 651376
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cc(C(=O)O)ccc1C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c1-11-3-5-13(16(19)20)7-15(11)23(21,22)18-9-12-4-6-14(18)10-17(2)8-12/h3,5,7,12,14H,4,6,8-10H2,1-2H3,(H,19,20)/t12-,14+/m0/s1
• InChIKey: UMSNQXXYYGUGHL-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8841183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0908188
• LogD (pH = 7.4): -1.2083763
• Log P: -1.0891176
• Molar Refractivity: 88.1782 cm^3
• Polarizability: 34.536873 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.05
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2