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

• ChemBase ID: 676341
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1ncnc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1ncnc1
• InChI: InChI=1S/C17H20N4O4/c1-25-13-4-2-3-12(7-13)14-8-20(9-15(14)17(23)24)16(22)5-6-21-11-18-10-19-21/h2-4,7,10-11,14-15H,5-6,8-9H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: RCAGNXRTFOUVDP-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.828831
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5015756
• LogD (pH = 7.4): -3.0642042
• Log P: 0.05521428
• Molar Refractivity: 101.1918 cm^3
• Polarizability: 34.168045 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.36
• LOG S: -2.02
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6