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

• ChemBase ID: 762323
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)NCc2c(cncc2)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C23H29N3O2/c1-16-12-24-9-8-21(16)13-25-22(27)23(26-14-17(2)28-18(3)15-26)10-19-6-4-5-7-20(19)11-23/h4-9,12,17-18H,10-11,13-15H2,1-3H3,(H,25,27)/t17-,18+
• InChIKey: OGDYWPOXOCMFGS-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.184519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6462371
• LogD (pH = 7.4): 2.9810574
• Log P: 3.060695
• Molar Refractivity: 110.5878 cm^3
• Polarizability: 43.01197 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -3.67
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4