N-(1-benzothiophen-2-ylmethyl)-6-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 529637
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: c1(c(=O)[nH]c(cc1)CN1C[C@@H](O[C@@H](C1)C)C)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H25N3O3S/c1-14-11-25(12-15(2)28-14)13-17-7-8-19(22(27)24-17)21(26)23-10-18-9-16-5-3-4-6-20(16)29-18/h3-9,14-15H,10-13H2,1-2H3,(H,23,26)(H,24,27)/t14-,15+
• InChIKey: FYLRTPFSPSIMRA-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-6-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-6-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.299183
• LogD (pH = 7.4): 2.191953
• Log P: 2.2323346
• Molar Refractivity: 115.577 cm^3
• Polarizability: 44.966663 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -4.9
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5