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

• ChemBase ID: 724182
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)NCC(C)C)Cc2c(C1)cccc2
• Canonical SMILES: CC(CNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C20H30N2O2/c1-14(2)11-21-19(23)20(22-12-15(3)24-16(4)13-22)9-17-7-5-6-8-18(17)10-20/h5-8,14-16H,9-13H2,1-4H3,(H,21,23)/t15-,16+
• InChIKey: LXWWFVFRPIXQMF-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.698207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0581686
• LogD (pH = 7.4): 3.205402
• Log P: 3.284776
• Molar Refractivity: 96.8351 cm^3
• Polarizability: 38.07992 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: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -4.45
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4