N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide

• ChemBase ID: 571551
• Molecular Formular: C26H35FN4O2
• Molecular Mass: 454.5801032
• Monoisotopic Mass: 454.2744046
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)C1CCCCC1)CCCN1C(=O)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCCC1)CCCN1CCCC1=O)N(C)C
• InChI: InChI=1S/C26H35FN4O2/c1-29(2)25-21(16-20-11-12-22(27)17-23(20)28-25)18-31(26(33)19-8-4-3-5-9-19)15-7-14-30-13-6-10-24(30)32/h11-12,16-17,19H,3-10,13-15,18H2,1-2H3
• InChIKey: MGZYPVWFKWKJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide
• Synonyms: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6697354
• LogD (pH = 7.4): 3.7886431
• Log P: 3.7903986
• Molar Refractivity: 129.0049 cm^3
• Polarizability: 49.98644 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.51
• LOG S: -4.35
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7