(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 497197
• Molecular Formular: C16H18FN3O
• Molecular Mass: 287.3320232
• Monoisotopic Mass: 287.14339043
• SMILES: N1(c2nnc(c3ccc(cc3)F)cc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Fc1ccc(cc1)c1ccc(nn1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H18FN3O/c1-11-9-20(10-16(11,2)21)15-8-7-14(18-19-15)12-3-5-13(17)6-4-12/h3-8,11,21H,9-10H2,1-2H3/t11-,16+/m1/s1
• InChIKey: LDKLXIRFGKOGET-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-3,4-dimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6664352
• LogD (pH = 7.4): 2.672011
• Log P: 2.6720824
• Molar Refractivity: 81.4006 cm^3
• Polarizability: 31.215887 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -2.58
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2