N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 687234
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCc1c(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c(=O)cc(n1Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C27H37N3O3/c1-4-23-26(27(32)28-17-21-8-7-15-29-14-6-5-9-24(21)29)25(31)16-19(2)30(23)18-20-10-12-22(33-3)13-11-20/h10-13,16,21,24H,4-9,14-15,17-18H2,1-3H3,(H,28,32)/t21-,24+/m0/s1
• InChIKey: JTINRSQVUFQCFL-XUZZJYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• Synonyms: 2-ethyl-1-(4-methoxybenzyl)-6-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.364509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.50506747
• LogD (pH = 7.4): 2.1798742
• Log P: 3.5933425
• Molar Refractivity: 134.9248 cm^3
• Polarizability: 50.94976 Å^3
• Polar Surface Area: 61.88 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: 2.47
• LOG S: -4.11
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5