N-(adamantan-2-ylmethyl)-2-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 489931
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: c1(c(=O)[nH]c(cc1)CN1Cc2c(CC1)cccc2)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCc2c(C1)cccc2)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C27H33N3O2/c31-26(28-14-25-21-10-17-9-18(12-21)13-22(25)11-17)24-6-5-23(29-27(24)32)16-30-8-7-19-3-1-2-4-20(19)15-30/h1-6,17-18,21-22,25H,7-16H2,(H,28,31)(H,29,32)
• InChIKey: RMZHFTGOLLDUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-ylmethyl)-2-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(adamantan-2-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(2-adamantylmethyl)-6-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1925668
• LogD (pH = 7.4): 2.7322593
• Log P: 2.9840171
• Molar Refractivity: 128.1853 cm^3
• Polarizability: 48.740074 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.5
• LOG S: -5.67
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5