(3R,4S)-4-cyclopropyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]pyrrolidin-3-amine

• ChemBase ID: 741786
• Molecular Formular: C17H19FN4
• Molecular Mass: 298.3579632
• Monoisotopic Mass: 298.15937485
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)c1nnc(c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(nn1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H19FN4/c18-13-5-3-12(4-6-13)16-7-8-17(21-20-16)22-9-14(11-1-2-11)15(19)10-22/h3-8,11,14-15H,1-2,9-10,19H2/t14-,15+/m1/s1
• InChIKey: HBAWYNZEKYFLTI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.461444
• LogD (pH = 7.4): 0.1928026
• Log P: 2.552486
• Molar Refractivity: 85.7673 cm^3
• Polarizability: 33.238636 Å^3
• Polar Surface Area: 55.04 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -1.72
• Polar Surface Area: 55.04 Å^2