1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 426564
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CN2CCOCC2)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CCOCC1
• InChI: InChI=1S/C20H28N2O3/c1-24-19-6-2-15(3-7-19)16-12-17-4-5-18(13-16)22(17)20(23)14-21-8-10-25-11-9-21/h2-3,6-7,16-18H,4-5,8-14H2,1H3/t16-,17+,18-
• InChIKey: PCRHDDQJHOAWQG-BCDXTJNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(morpholin-4-yl)ethanone
• Synonyms: (3-endo)-3-(4-methoxyphenyl)-8-(4-morpholinylacetyl)-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2709299
• LogD (pH = 7.4): 1.7187964
• Log P: 1.7289114
• Molar Refractivity: 96.893 cm^3
• Polarizability: 38.025578 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.88
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4