3-ethoxy-1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one

• ChemBase ID: 412310
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(cc1)OC
• InChI: InChI=1S/C19H27NO3/c1-3-23-11-10-19(21)20-16-6-7-17(20)13-15(12-16)14-4-8-18(22-2)9-5-14/h4-5,8-9,15-17H,3,6-7,10-13H2,1-2H3/t15-,16+,17-
• InChIKey: DBMQHOFRDMFLEM-BJWYYQGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
• IUPAC Traditional name: 3-ethoxy-1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
• Synonyms: (3-endo)-8-(3-ethoxypropanoyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4756122
• LogD (pH = 7.4): 2.4756124
• Log P: 2.4756124
• Molar Refractivity: 90.2909 cm^3
• Polarizability: 35.38451 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -4.21
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6