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

• ChemBase ID: 552977
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H37N3O3/c1-19-17-24(31)26(20(2)30(19)16-13-21-9-4-5-12-25(21)33-3)27(32)28-18-22-10-8-15-29-14-7-6-11-23(22)29/h4-5,9,12,17,22-23H,6-8,10-11,13-16,18H2,1-3H3,(H,28,32)/t22-,23+/m0/s1
• InChIKey: BGQJYWFYVJFBOC-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.331665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27120647
• LogD (pH = 7.4): 1.946013
• Log P: 3.3594813
• Molar Refractivity: 135.1558 cm^3
• Polarizability: 50.87624 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: -4.85
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6