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

• ChemBase ID: 768381
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C25H33N3O4/c1-2-3-11-26-24(30)21-16-27(15-20-9-6-13-32-20)17-22(23(21)29)25(31)28-12-10-18-7-4-5-8-19(18)14-28/h6,9,13,16-19H,2-5,7-8,10-12,14-15H2,1H3,(H,26,30)/t18-,19-/m0/s1
• InChIKey: BORBPZKZLMCWCI-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.922006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.924816
• LogD (pH = 7.4): 2.924817
• Log P: 2.924817
• Molar Refractivity: 122.8333 cm^3
• Polarizability: 46.838203 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -6.49
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 5