(1R,3S,5S)-8-(furan-3-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase ID: 586685
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: N1(C(=O)c2cocc2)[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)c1cocc1
• InChI: InChI=1S/C19H21NO3/c1-22-18-6-2-13(3-7-18)15-10-16-4-5-17(11-15)20(16)19(21)14-8-9-23-12-14/h2-3,6-9,12,15-17H,4-5,10-11H2,1H3/t15-,16+,17-
• InChIKey: WKSGJOULNMFPAA-BJWYYQGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-(furan-3-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3S,5S)-8-(furan-3-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• Synonyms: (3-endo)-8-(3-furoyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0503333
• LogD (pH = 7.4): 3.0503333
• Log P: 3.0503333
• Molar Refractivity: 87.5734 cm^3
• Polarizability: 33.574097 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -4.13
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3