N-{[(2S,4S)-4-fluoro-1-[2-(4-oxo-1,4-dihydroquinolin-1-yl)acetyl]pyrrolidin-2-yl]methyl}-2-methoxyacetamide

• ChemBase ID: 518923
• Molecular Formular: C19H22FN3O4
• Molecular Mass: 375.3940832
• Monoisotopic Mass: 375.15943442
• SMILES: N1(C(=O)Cn2c3c(c(=O)cc2)cccc3)[C@@H](C[C@@H](C1)F)CNC(=O)COC
• Canonical SMILES: COCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)Cn1ccc(=O)c2c1cccc2)F
• InChI: InChI=1S/C19H22FN3O4/c1-27-12-18(25)21-9-14-8-13(20)10-23(14)19(26)11-22-7-6-17(24)15-4-2-3-5-16(15)22/h2-7,13-14H,8-12H2,1H3,(H,21,25)/t13-,14-/m0/s1
• InChIKey: CYNFOLACXNGQTA-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-[2-(4-oxo-1,4-dihydroquinolin-1-yl)acetyl]pyrrolidin-2-yl]methyl}-2-methoxyacetamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-[2-(4-oxoquinolin-1-yl)acetyl]pyrrolidin-2-yl]methyl}-2-methoxyacetamide
• Synonyms: N-({(2S,4S)-4-fluoro-1-[(4-oxoquinolin-1(4H)-yl)acetyl]pyrrolidin-2-yl}methyl)-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.49439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.039045393
• LogD (pH = 7.4): -0.039044913
• Log P: -0.039044876
• Molar Refractivity: 97.6377 cm^3
• Polarizability: 36.660362 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.16
• LOG S: -2.26
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6