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

• ChemBase ID: 744520
• Molecular Formular: C19H20FN3O4
• Molecular Mass: 373.3782032
• Monoisotopic Mass: 373.14378436
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H20FN3O4/c1-11-7-17(24)23(21-12(11)2)10-18(25)22-8-15(16(9-22)19(26)27)13-3-5-14(20)6-4-13/h3-7,15-16H,8-10H2,1-2H3,(H,26,27)/t15-,16+/m0/s1
• InChIKey: QVKNOWCOUNFACJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 36.003845 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.9955306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.64712375
• LogD (pH = 7.4): -2.2949784
• Log P: 0.8666499
• Molar Refractivity: 95.8013 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.59