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

• ChemBase ID: 649678
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C21H32N2O2/c1-15(2)9-10-22-20(24)21(23-13-16(3)25-17(4)14-23)11-18-7-5-6-8-19(18)12-21/h5-8,15-17H,9-14H2,1-4H3,(H,22,24)/t16-,17+
• InChIKey: IZZPNVYAKKBFAP-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.738026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3426433
• LogD (pH = 7.4): 3.5561562
• Log P: 3.651391
• Molar Refractivity: 101.5131 cm^3
• Polarizability: 39.92373 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.85
• LOG S: -5.0
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5