4-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase ID: 837214
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: N1(C(=O)c2c3c([nH]c(=O)c2)cc(cc3)F)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H24FN3O2/c1-11(2)15-9-23(10-17(15)22(3)4)19(25)14-8-18(24)21-16-7-12(20)5-6-13(14)16/h5-8,11,15,17H,9-10H2,1-4H3,(H,21,24)/t15-,17+/m0/s1
• InChIKey: PVIPABWIJILFBQ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]-7-fluoro-1H-quinolin-2-one
• Synonyms: 4-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-7-fluoro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9888315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1844857
• LogD (pH = 7.4): 0.37594458
• Log P: 2.0490987
• Molar Refractivity: 97.2621 cm^3
• Polarizability: 36.235397 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.28
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3