(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl})amine

• ChemBase ID: 716518
• Molecular Formular: C23H29FN4O
• Molecular Mass: 396.5009632
• Monoisotopic Mass: 396.23253979
• SMILES: c1(nc2c(cc1CNCCCN1C3C=CC(C1)C3)ccc(c2)F)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CNCCCN1CC2CC1C=C2)N1CCOCC1
• InChI: InChI=1S/C23H29FN4O/c24-20-4-3-18-13-19(23(26-22(18)14-20)27-8-10-29-11-9-27)15-25-6-1-7-28-16-17-2-5-21(28)12-17/h2-5,13-14,17,21,25H,1,6-12,15-16H2
• InChIKey: SHCQLMBCUVYSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl})amine
• IUPAC Traditional name: (3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl})amine
• Synonyms: 3-(2-azabicyclo[2.2.1]hept-5-en-2-yl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1473312
• LogD (pH = 7.4): 0.57624793
• Log P: 2.9901154
• Molar Refractivity: 115.6596 cm^3
• Polarizability: 44.824654 Å^3
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -3.19
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 7