2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 353771
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H28N4O2/c1-15-12-25(13-16(2)27-15)21(9-17-5-3-4-6-18(17)10-21)20(26)23-8-7-19-11-22-14-24-19/h3-6,11,14-16H,7-10,12-13H2,1-2H3,(H,22,24)(H,23,26)/t15-,16+
• InChIKey: QXKMMDSCBIIETI-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-[2-(1H-imidazol-4-yl)ethyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.099625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.090181485
• LogD (pH = 7.4): 1.8262509
• Log P: 1.9649606
• Molar Refractivity: 104.8355 cm^3
• Polarizability: 40.80007 Å^3
• Polar Surface Area: 70.25 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: 1.75
• LOG S: -3.45
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5