(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-cyclobutanecarbonylpyrrolidine-3-carboxylic acid

• ChemBase ID: 528899
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: N1(C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O)C(=O)C1CCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C(=O)C1CCC1
• InChI: InChI=1S/C17H19NO5/c19-16(10-2-1-3-10)18-7-12(13(8-18)17(20)21)11-4-5-14-15(6-11)23-9-22-14/h4-6,10,12-13H,1-3,7-9H2,(H,20,21)/t12-,13+/m0/s1
• InChIKey: AZGUCFNUSPWLNK-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-cyclobutanecarbonylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-cyclobutanecarbonylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(cyclobutylcarbonyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.900401
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.05742842
• LogD (pH = 7.4): -1.6654998
• Log P: 1.5478884
• Molar Refractivity: 80.2199 cm^3
• Polarizability: 31.540854 Å^3
• Polar Surface Area: 76.07 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: 2.01
• LOG S: -3.23
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3