methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-(4-fluorobenzenesulfonamido)benzoate

• ChemBase ID: 680918
• Molecular Formular: C23H23FN2O5S
• Molecular Mass: 458.5025232
• Monoisotopic Mass: 458.13117107
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)[C@@H]2C[C@H]3C[C@@H]2C=C3)cc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H23FN2O5S/c1-31-23(28)17-9-15(13-25-22(27)21-11-14-2-3-16(21)8-14)10-19(12-17)26-32(29,30)20-6-4-18(24)5-7-20/h2-7,9-10,12,14,16,21,26H,8,11,13H2,1H3,(H,25,27)/t14-,16+,21-/m1/s1
• InChIKey: DDMVSUZRLVKECF-IVZHQMGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-(4-fluorobenzenesulfonamido)benzoate
• IUPAC Traditional name: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-(4-fluorobenzenesulfonamido)benzoate
• Synonyms: methyl 3-({[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]amino}methyl)-5-{[(4-fluorophenyl)sulfonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.813023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9671626
• LogD (pH = 7.4): 2.8458824
• Log P: 2.9690292
• Molar Refractivity: 118.0619 cm^3
• Polarizability: 45.42378 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.25
• LOG S: -5.21
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6