5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 394326
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C28H37N3O5/c1-20-15-31(16-21(2)36-20)27(34)24-18-30(13-14-35-3)17-23(25(24)32)26(33)29-19-28(11-7-8-12-28)22-9-5-4-6-10-22/h4-6,9-10,17-18,20-21H,7-8,11-16,19H2,1-3H3,(H,29,33)/t20-,21+
• InChIKey: ZBEDLKGBVRWXAC-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]pyridine-3-carboxamide
• Synonyms: 5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.337377
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6376212
• LogD (pH = 7.4): 2.637622
• Log P: 2.6376224
• Molar Refractivity: 137.9869 cm^3
• Polarizability: 53.197235 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -6.06
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 7