(3S,4S)-4-cyclopropyl-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 850107
• Molecular Formular: C15H17N3O5S
• Molecular Mass: 351.37758
• Monoisotopic Mass: 351.08889166
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)S(=O)(=O)c1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C15H17N3O5S/c19-15(20)11-8-18(7-10(11)9-1-2-9)24(21,22)14-4-3-13(23-14)12-5-6-16-17-12/h3-6,9-11H,1-2,7-8H2,(H,16,17)(H,19,20)/t10-,11+/m0/s1
• InChIKey: HFKOAKUDNHZOHB-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 116.5 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2
• Log P: 0.97
• LOG S: -2.19

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.008523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0377129
• LogD (pH = 7.4): -2.690863
• Log P: 0.46486098
• Molar Refractivity: 83.8005 cm^3
• Polarizability: 34.129402 Å^3
• Polar Surface Area: 116.5 Å^2