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

• ChemBase ID: 408583
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1ncnc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCn1ncnc1
• InChI: InChI=1S/C16H18N4O3/c21-15(6-7-20-11-17-10-18-20)19-8-13(14(9-19)16(22)23)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9H2,(H,22,23)/t13-,14+/m0/s1
• InChIKey: WHSLSTIAZKDLEC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9616516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.211122
• LogD (pH = 7.4): -2.8373947
• Log P: 0.22999434
• Molar Refractivity: 94.7286 cm^3
• Polarizability: 31.622868 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -1.88
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5