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

• ChemBase ID: 423914
• Molecular Formular: C13H17N3O5S
• Molecular Mass: 327.35618
• Monoisotopic Mass: 327.08889166
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CNS(=O)(=O)C)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)CNS(=O)(=O)C
• InChI: InChI=1S/C13H17N3O5S/c1-22(20,21)15-6-12(17)16-7-10(11(8-16)13(18)19)9-3-2-4-14-5-9/h2-5,10-11,15H,6-8H2,1H3,(H,18,19)/t10-,11+/m0/s1
• InChIKey: HQAKSSNWIYPYEK-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-methanesulfonamidoacetyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-methanesulfonamidoacetyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[N-(methylsulfonyl)glycyl]-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5924697
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.765902
• LogD (pH = 7.4): -5.3141026
• Log P: -3.1354969
• Molar Refractivity: 76.7004 cm^3
• Polarizability: 30.639496 Å^3
• Polar Surface Area: 116.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.3
• LOG S: -0.49
• Polar Surface Area: 116.67 Å^2
• Rotatable Bonds: 4