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

• ChemBase ID: 496965
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N[C@@H]2C(=O)NCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C22H31N3O3/c1-15-13-25(14-16(2)28-15)22(11-17-7-3-4-8-18(17)12-22)21(27)24-19-9-5-6-10-23-20(19)26/h3-4,7-8,15-16,19H,5-6,9-14H2,1-2H3,(H,23,26)(H,24,27)/t15-,16+,19-/m0/s1
• InChIKey: UHUSWZPPRQPGNI-FCEWJHQRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1944937
• LogD (pH = 7.4): 1.9691373
• Log P: 1.9975121
• Molar Refractivity: 107.7817 cm^3
• Polarizability: 42.241783 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -1.74
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3