N-[(1S,2R)-2-aminocyclobutyl]-7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 754006
• Molecular Formular: C17H17ClFN3O2
• Molecular Mass: 349.7871832
• Monoisotopic Mass: 349.0993327
• SMILES: c1(c(=O)c2c(n(c1)C1CC1)cc(c(c2)F)Cl)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)Cl)F
• InChI: InChI=1S/C17H17ClFN3O2/c18-11-6-15-9(5-12(11)19)16(23)10(7-22(15)8-1-2-8)17(24)21-14-4-3-13(14)20/h5-8,13-14H,1-4,20H2,(H,21,24)/t13-,14+/m1/s1
• InChIKey: KNBCWQYNAYRKPQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.538058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1845052
• LogD (pH = 7.4): 0.10001356
• Log P: 1.7304978
• Molar Refractivity: 89.1103 cm^3
• Polarizability: 33.72738 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.16
• LOG S: -2.74
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 3