4-[7-(1-phenylcyclopropaneamido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 470911
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)c4cc[n+]([O-])cc4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C25H23N3O3/c29-23(19-9-14-28(31)15-10-19)27-13-8-18-6-7-22(16-20(18)17-27)26-24(30)25(11-12-25)21-4-2-1-3-5-21/h1-7,9-10,14-16H,8,11-13,17H2,(H,26,30)
• InChIKey: CAWVBOGLYZVCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(1-phenylcyclopropaneamido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-[7-(1-phenylcyclopropaneamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridin-1-ium-1-olate
• Synonyms: N-[2-(1-oxidoisonicotinoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.578349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2650912
• LogD (pH = 7.4): 2.265095
• Log P: 2.2650955
• Molar Refractivity: 120.8656 cm^3
• Polarizability: 44.53203 Å^3
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -6.47
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 4