(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 685387
• Molecular Formular: C15H18N2O5S
• Molecular Mass: 338.37882
• Monoisotopic Mass: 338.09364269
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H18N2O5S/c16-23(21,22)11-5-3-10(4-6-11)14(18)17-7-12(9-1-2-9)13(8-17)15(19)20/h3-6,9,12-13H,1-2,7-8H2,(H,19,20)(H2,16,21,22)/t12-,13+/m0/s1
• InChIKey: QRPZTDVTBFCENW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[4-(aminosulfonyl)benzoyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5300338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6682522
• LogD (pH = 7.4): -3.0727444
• Log P: 0.29455313
• Molar Refractivity: 82.5336 cm^3
• Polarizability: 32.355743 Å^3
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.55
• LOG S: -2.51
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 4