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

• ChemBase ID: 748028
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1ncnc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C17H19FN4O3/c18-13-5-3-12(4-6-13)14-8-21(9-15(14)17(24)25)16(23)2-1-7-22-11-19-10-20-22/h3-6,10-11,14-15H,1-2,7-9H2,(H,24,25)/t14-,15+/m0/s1
• InChIKey: CJIFXNSGMVDWFP-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.069645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.66786844
• LogD (pH = 7.4): -2.339167
• Log P: 0.6760958
• Molar Refractivity: 99.7 cm^3
• Polarizability: 33.196777 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -2.34
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6