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

• ChemBase ID: 377693
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1ncnc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCCn1ncnc1
• InChI: InChI=1S/C18H20N4O5/c23-17(2-1-5-22-10-19-9-20-22)21-7-13(14(8-21)18(24)25)12-3-4-15-16(6-12)27-11-26-15/h3-4,6,9-10,13-14H,1-2,5,7-8,11H2,(H,24,25)/t13-,14+/m0/s1
• InChIKey: IJFGSNAKFPSKMK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7338116
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5215971
• LogD (pH = 7.4): -3.0351381
• Log P: 0.11448811
• Molar Refractivity: 105.2505 cm^3
• Polarizability: 36.005066 Å^3
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.53
• LOG S: -2.37
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 6