(3S,4S)-1-(cyclopropanesulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 836481
• Molecular Formular: C13H16N2O4S
• Molecular Mass: 296.34214
• Monoisotopic Mass: 296.083078
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)C1CC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C13H16N2O4S/c16-13(17)11-8-15(20(18,19)9-4-5-9)7-10(11)12-3-1-2-6-14-12/h1-3,6,9-11H,4-5,7-8H2,(H,16,17)/t10-,11-/m1/s1
• InChIKey: HULKEWUVRBVAHX-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(cyclopropanesulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(cyclopropanesulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(cyclopropylsulfonyl)-4-(2-pyridinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.550733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.886127
• LogD (pH = 7.4): -3.3536932
• Log P: -1.050083
• Molar Refractivity: 70.8808 cm^3
• Polarizability: 28.627558 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: 0.19
• LOG S: -1.14
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3