(3S,4R)-1-(1H-pyrazole-4-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 318669
• Molecular Formular: C13H14N4O4S
• Molecular Mass: 322.33966
• Monoisotopic Mass: 322.07357595
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O)c1c[nH]nc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)S(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C13H14N4O4S/c18-13(19)12-8-17(22(20,21)10-5-15-16-6-10)7-11(12)9-2-1-3-14-4-9/h1-6,11-12H,7-8H2,(H,15,16)(H,18,19)/t11-,12+/m0/s1
• InChIKey: XIHNEWIVYGQIJH-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1H-pyrazole-4-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1H-pyrazole-4-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(1H-pyrazol-4-ylsulfonyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.193463
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.384728
• LogD (pH = 7.4): -3.864204
• Log P: -1.7294389
• Molar Refractivity: 77.7333 cm^3
• Polarizability: 30.25424 Å^3
• Polar Surface Area: 116.25 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: 0.13
• LOG S: 0.03
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 3