(3S,4R)-1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 569665
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H23N3O4/c1-12-19(14(3)24)13(2)23(21-12)11-18(25)22-9-16(17(10-22)20(26)27)15-7-5-4-6-8-15/h4-8,16-17H,9-11H2,1-3H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: JQYZZDASWBGCNO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86986786
• LogD (pH = 7.4): -2.497338
• Log P: 0.49763015
• Molar Refractivity: 110.9991 cm^3
• Polarizability: 37.91783 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.9758253

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -3.69
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5