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

• ChemBase ID: 761862
• Molecular Formular: C13H16N2O4S
• Molecular Mass: 296.34214
• Monoisotopic Mass: 296.083078
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C13H16N2O4S/c16-13(17)12-8-15(7-11(12)9-3-4-9)20(18,19)10-2-1-5-14-6-10/h1-2,5-6,9,11-12H,3-4,7-8H2,(H,16,17)/t11-,12+/m0/s1
• InChIKey: ZBUWZPVNXCGLIJ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(pyridine-3-sulfonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(pyridine-3-sulfonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-(pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.36847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8961809
• LogD (pH = 7.4): -3.1856039
• Log P: 0.22624041
• Molar Refractivity: 71.2983 cm^3
• Polarizability: 28.596027 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -1.76
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3