(3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 477263
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc2c(nsn2)cc1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H16N4O2S/c22-17(23)14-10-21(9-13(14)12-2-1-5-18-7-12)8-11-3-4-15-16(6-11)20-24-19-15/h1-7,13-14H,8-10H2,(H,22,23)/t13-,14+/m0/s1
• InChIKey: DMXDUCFCNLMODY-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.038632
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.61129016
• LogD (pH = 7.4): -0.6208346
• Log P: -0.6070098
• Molar Refractivity: 91.1197 cm^3
• Polarizability: 35.843517 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.33
• LOG S: -3.59
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4