N-[2-(cyclohex-1-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 674786
• Molecular Formular: C26H28N2O2
• Molecular Mass: 400.51272
• Monoisotopic Mass: 400.21507815
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)C4=CCCCC4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1)C1=CCCCC1
• InChI: InChI=1S/C26H28N2O2/c29-24(20-7-3-1-4-8-20)28-16-13-19-11-12-23(17-21(19)18-28)27-25(30)26(14-15-26)22-9-5-2-6-10-22/h2,5-7,9-12,17H,1,3-4,8,13-16,18H2,(H,27,30)
• InChIKey: YMQSMNZQSZEZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-ene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.57835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8526387
• LogD (pH = 7.4): 4.85264
• Log P: 4.85264
• Molar Refractivity: 121.1178 cm^3
• Polarizability: 45.683178 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.79
• LOG S: -7.17
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4