3-{[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 776200
• Molecular Formular: C16H18N2O5S
• Molecular Mass: 350.38952
• Monoisotopic Mass: 350.09364269
• SMILES: S(=O)(=O)(N1C[C@H](c2oc(cc2)C)[C@H](C1)N)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H18N2O5S/c1-10-5-6-15(23-10)13-8-18(9-14(13)17)24(21,22)12-4-2-3-11(7-12)16(19)20/h2-7,13-14H,8-9,17H2,1H3,(H,19,20)/t13-,14-/m0/s1
• InChIKey: JWKHIXMETMIHKU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-ylsulfonyl]benzoic acid
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.744401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4547194
• LogD (pH = 7.4): -1.4676237
• Log P: -1.4509857
• Molar Refractivity: 87.6271 cm^3
• Polarizability: 34.396862 Å^3
• Polar Surface Area: 113.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.34
• LOG S: -3.75
• Polar Surface Area: 113.84 Å^2
• Rotatable Bonds: 3