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

• ChemBase ID: 655414
• Molecular Formular: C18H22N2O6
• Molecular Mass: 362.37708
• Monoisotopic Mass: 362.14778643
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCNC(=O)C)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O6/c1-11(21)19-6-2-3-17(22)20-8-13(14(9-20)18(23)24)12-4-5-15-16(7-12)26-10-25-15/h4-5,7,13-14H,2-3,6,8-10H2,1H3,(H,19,21)(H,23,24)/t13-,14+/m0/s1
• InChIKey: OMWUQCJGWGZILP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9103172
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8518436
• LogD (pH = 7.4): -3.464319
• Log P: -0.25608578
• Molar Refractivity: 90.4776 cm^3
• Polarizability: 35.367878 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.34
• LOG S: -3.44
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 6