3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-6-fluoroquinolin-4-ol

• ChemBase ID: 576584
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: N1(C(=O)c2c(c3c(nc2)ccc(c3)F)O)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C17H20FN3O2/c1-2-3-10-8-21(9-14(10)19)17(23)13-7-20-15-5-4-11(18)6-12(15)16(13)22/h4-7,10,14H,2-3,8-9,19H2,1H3,(H,20,22)/t10-,14-/m0/s1
• InChIKey: RDQYIFFROWRJQV-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-6-fluoroquinolin-4-ol
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-6-fluoroquinolin-4-ol
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-6-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.752471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4769256
• LogD (pH = 7.4): 0.80027705
• Log P: 1.8895357
• Molar Refractivity: 85.1832 cm^3
• Polarizability: 33.725273 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -4.03
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3