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

• ChemBase ID: 837232
• Molecular Formular: C14H18N2O4S
• Molecular Mass: 310.36872
• Monoisotopic Mass: 310.09872807
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1c(C(=O)O)cccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H18N2O4S/c15-12-8-16(7-11(12)9-5-6-9)21(19,20)13-4-2-1-3-10(13)14(17)18/h1-4,9,11-12H,5-8,15H2,(H,17,18)/t11-,12+/m1/s1
• InChIKey: XFDWVSVNEOGFAV-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1607783
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.680184
• LogD (pH = 7.4): -1.6842345
• Log P: -1.680188
• Molar Refractivity: 77.5457 cm^3
• Polarizability: 30.950172 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.32
• LOG S: -2.59
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 3