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

• ChemBase ID: 608322
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1ccc(NC(=O)C)cc1)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N2O5/c1-13(24)22-16-5-2-14(3-6-16)9-23-10-17(18(11-23)21(25)26)15-4-7-19-20(8-15)28-12-27-19/h2-8,17-18H,9-12H2,1H3,(H,22,24)(H,25,26)/t17-,18+/m0/s1
• InChIKey: GACDBHFVAZXPKZ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9609709
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6727581
• LogD (pH = 7.4): -0.6755454
• Log P: -0.6721526
• Molar Refractivity: 103.4241 cm^3
• Polarizability: 39.643036 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.79
• LOG S: -3.52
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5