(3S,4R)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 550732
• Molecular Formular: C17H19ClN4O3
• Molecular Mass: 362.81076
• Monoisotopic Mass: 362.11456817
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc(n[nH]1)Cl)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Clc1n[nH]c(n1)CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H19ClN4O3/c1-10-4-2-3-5-11(10)12-8-22(9-13(12)16(24)25)15(23)7-6-14-19-17(18)21-20-14/h2-5,12-13H,6-9H2,1H3,(H,24,25)(H,19,20,21)/t12-,13+/m0/s1
• InChIKey: XCDVTUUNJMWQHB-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9708402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34637466
• LogD (pH = 7.4): -1.3336664
• Log P: 1.8844452
• Molar Refractivity: 94.6024 cm^3
• Polarizability: 35.438786 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.3
• LOG S: -3.81
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5