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

• ChemBase ID: 513470
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N(Cc2ccncc2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN(C(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O2/c1-4-26(17-20-9-11-25-12-10-20)23(28)24(27-15-18(2)29-19(3)16-27)13-21-7-5-6-8-22(21)14-24/h5-12,18-19H,4,13-17H2,1-3H3/t18-,19+
• InChIKey: XBXXFDRVXSIFMS-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.644951
• LogD (pH = 7.4): 3.010047
• Log P: 3.1277575
• Molar Refractivity: 115.1919 cm^3
• Polarizability: 44.93297 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -2.84
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4