2-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase ID: 755267
• Molecular Formular: C20H26FN3O4
• Molecular Mass: 391.4365432
• Monoisotopic Mass: 391.19073455
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)CC
• InChI: InChI=1S/C20H26FN3O4/c1-2-23(6-7-25)9-13-10-24(11-14(13)12-26)20(28)17-8-18(27)15-4-3-5-16(21)19(15)22-17/h3-5,8,13-14,25-26H,2,6-7,9-12H2,1H3,(H,22,27)/t13-,14-/m1/s1
• InChIKey: XMGZEEJXZJUNJD-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-fluoro-1H-quinolin-4-one
• Synonyms: 2-{[(3R*,4R*)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-8-fluoroquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2733717
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7579644
• LogD (pH = 7.4): -1.3191161
• Log P: -1.1671786
• Molar Refractivity: 107.0677 cm^3
• Polarizability: 39.30474 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.87
• LOG S: -2.8
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 7