(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 563064
• Molecular Formular: C17H17N3O6
• Molecular Mass: 359.33338
• Monoisotopic Mass: 359.11173528
• SMILES: N1(C(=O)Cc2nonc2C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)Cc1nonc1C
• InChI: InChI=1S/C17H17N3O6/c1-9-13(19-26-18-9)5-16(21)20-6-11(12(7-20)17(22)23)10-2-3-14-15(4-10)25-8-24-14/h2-4,11-12H,5-8H2,1H3,(H,22,23)/t11-,12+/m0/s1
• InChIKey: YOJKWSDMEWLLOR-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9844167
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.26052
• LogD (pH = 7.4): -2.904011
• Log P: 0.2639291
• Molar Refractivity: 87.5317 cm^3
• Polarizability: 33.34696 Å^3
• Polar Surface Area: 114.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.78
• LOG S: -2.49
• Polar Surface Area: 114.99 Å^2
• Rotatable Bonds: 4