1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carbonyl}azepane

• ChemBase ID: 360825
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N2CCCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H32N2O2/c1-17-15-24(16-18(2)26-17)22(13-19-9-5-6-10-20(19)14-22)21(25)23-11-7-3-4-8-12-23/h5-6,9-10,17-18H,3-4,7-8,11-16H2,1-2H3/t17-,18+
• InChIKey: GGVUDOSNLGJWJU-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carbonyl}azepane
• IUPAC Traditional name: 1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroindene-2-carbonyl}azepane
• Synonyms: 1-({2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2,3-dihydro-1H-inden-2-yl}carbonyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1188319
• LogD (pH = 7.4): 3.432908
• Log P: 3.5590837
• Molar Refractivity: 104.7306 cm^3
• Polarizability: 41.03496 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.96
• LOG S: -2.85
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2