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

• ChemBase ID: 430796
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(N1C[C@@H](C(=O)O)[C@@H](C1)CCC)c1cnccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C13H18N2O4S/c1-2-4-10-8-15(9-12(10)13(16)17)20(18,19)11-5-3-6-14-7-11/h3,5-7,10,12H,2,4,8-9H2,1H3,(H,16,17)/t10-,12-/m1/s1
• InChIKey: GYEFZPKXJANDBN-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-(pyridine-3-sulfonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-(pyridine-3-sulfonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-(3-pyridinylsulfonyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4757018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.171257
• LogD (pH = 7.4): -2.5360925
• Log P: 0.8475159
• Molar Refractivity: 73.1529 cm^3
• Polarizability: 29.305922 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -2.37
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4