N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide

• ChemBase ID: 769701
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)C1(N2CCCC2)CCCCC1)C
• Canonical SMILES: O=C1CC(CNC(=O)C2(CCCCC2)N2CCCC2)c2c(N1C)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-24-19-10-4-3-9-18(19)17(15-20(24)26)16-23-21(27)22(11-5-2-6-12-22)25-13-7-8-14-25/h3-4,9-10,17H,2,5-8,11-16H2,1H3,(H,23,27)
• InChIKey: IWODXTUZNIUYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• IUPAC Traditional name: N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• Synonyms: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1-pyrrolidin-1-ylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88511133
• LogD (pH = 7.4): 0.678383
• Log P: 2.3456576
• Molar Refractivity: 106.8274 cm^3
• Polarizability: 41.534744 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.11
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4