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

• ChemBase ID: 732882
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O)CCC
• Canonical SMILES: CCCS(=O)(=O)N1C[C@H]([C@@H](C1)c1cccnc1)C(=O)O
• InChI: InChI=1S/C13H18N2O4S/c1-2-6-20(18,19)15-8-11(12(9-15)13(16)17)10-4-3-5-14-7-10/h3-5,7,11-12H,2,6,8-9H2,1H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: WOMPUZXRWCVPBM-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(propane-1-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(propane-1-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(propylsulfonyl)-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7077484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5698913
• LogD (pH = 7.4): -3.1418827
• Log P: -0.9595323
• Molar Refractivity: 73.2933 cm^3
• Polarizability: 29.337065 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: 0.89
• LOG S: -0.44
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4