8-fluoro-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 860224
• Molecular Formular: C19H20FN3O4
• Molecular Mass: 373.3782032
• Monoisotopic Mass: 373.14378436
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1c[nH]c2c(c1=O)cccc2F)N1CCOCC1
• InChI: InChI=1S/C19H20FN3O4/c20-14-4-1-3-12-16(14)21-11-13(17(12)24)18(25)23-6-2-5-15(23)19(26)22-7-9-27-10-8-22/h1,3-4,11,15H,2,5-10H2,(H,21,24)/t15-/m0/s1
• InChIKey: LBXNTXUNICOQKP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-fluoro-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
• Synonyms: 8-fluoro-3-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]carbonyl}quinolin-4(1H)-one (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0165076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8255482
• LogD (pH = 7.4): 0.353525
• Log P: 0.8379306
• Molar Refractivity: 96.986 cm^3
• Polarizability: 35.924362 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -3.12
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 2