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

• ChemBase ID: 420861
• Molecular Formular: C18H18N2O6
• Molecular Mass: 358.34532
• Monoisotopic Mass: 358.11648631
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O6/c1-10-4-12(26-19-10)6-17(21)20-7-13(14(8-20)18(22)23)11-2-3-15-16(5-11)25-9-24-15/h2-5,13-14H,6-9H2,1H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: FKUHFIOFGKXNIV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9225006
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0105162
• LogD (pH = 7.4): -2.6281917
• Log P: 0.57378
• Molar Refractivity: 88.8526 cm^3
• Polarizability: 34.156067 Å^3
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.11
• LOG S: -2.76
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 4