(3S,4R)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 499524
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-12-6-4-5-7-15(12)16-9-22(10-17(16)20(26)27)19(25)11-23-18(24)8-13(2)14(3)21-23/h4-8,16-17H,9-11H2,1-3H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: VVXFEHMXARQVNJ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1264124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1511919
• LogD (pH = 7.4): -1.8447813
• Log P: 1.2373694
• Molar Refractivity: 100.6261 cm^3
• Polarizability: 38.025864 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.9
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4