6-fluoro-2-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 425333
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)F)NC1(CN2CCCC2)CCCCC1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NC1(CCCCC1)CN1CCCC1)F
• InChI: InChI=1S/C21H28FN3O2/c22-15-6-7-18-16(12-15)17(13-19(26)23-18)20(27)24-21(8-2-1-3-9-21)14-25-10-4-5-11-25/h6-7,12,17H,1-5,8-11,13-14H2,(H,23,26)(H,24,27)
• InChIKey: TVXALLORLGLPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-2-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-2-oxo-N-[1-(1-pyrrolidinylmethyl)cyclohexyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.866465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89226526
• LogD (pH = 7.4): 0.50996995
• Log P: 2.44628
• Molar Refractivity: 103.825 cm^3
• Polarizability: 39.365414 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -4.13
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4