2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline

• ChemBase ID: 827378
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: N1(C(=O)c2c(NCc3c(ccs3)C)cccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1ccccc1NCc1sccc1C
• InChI: InChI=1S/C19H24N2O2S/c1-13-8-9-24-18(13)10-20-17-7-5-4-6-16(17)19(22)21-11-14(2)23-15(3)12-21/h4-9,14-15,20H,10-12H2,1-3H3/t14-,15+
• InChIKey: MCDAPTRKNLSZER-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline
• IUPAC Traditional name: 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline
• Synonyms: (2-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}phenyl)[(3-methyl-2-thienyl)methyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.636656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.159384
• LogD (pH = 7.4): 4.159441
• Log P: 4.159442
• Molar Refractivity: 99.5794 cm^3
• Polarizability: 37.15879 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.4
• LOG S: -4.62
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4