5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-benzyl-N-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 517300
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C26H31N3O3/c30-24-22(25(31)27-21-10-11-21)16-28(14-18-6-2-1-3-7-18)17-23(24)26(32)29-13-12-19-8-4-5-9-20(19)15-29/h1-3,6-7,16-17,19-21H,4-5,8-15H2,(H,27,31)/t19-,20-/m0/s1
• InChIKey: JWXATGWBNBWHGT-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-benzyl-N-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1-benzyl-N-cyclopropyl-4-oxopyridine-3-carboxamide
• Synonyms: 1-benzyl-N-cyclopropyl-5-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.006235
• LogD (pH = 7.4): 3.0062358
• Log P: 3.0062358
• Molar Refractivity: 123.78 cm^3
• Polarizability: 47.38629 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -6.64
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5