4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 463874
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: C(=O)(N1Cc2c(CC1)cccc2)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H18N2O2/c22-18-11-16(15-7-3-4-8-17(15)20-18)19(23)21-10-9-13-5-1-2-6-14(13)12-21/h1-8,16H,9-12H2,(H,20,22)
• InChIKey: WIUDEDJCYYYXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7106085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1441345
• LogD (pH = 7.4): 2.1441343
• Log P: 2.1441345
• Molar Refractivity: 89.9636 cm^3
• Polarizability: 33.750805 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.46
• LOG S: -3.63
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1