(1S,4S)-2-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 573827
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: N1(C(=O)c2cc(c(cc2)OCC=C)OCC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H23NO3/c1-3-9-22-16-8-6-14(11-17(16)21-4-2)18(20)19-12-13-5-7-15(19)10-13/h3,6,8,11,13,15H,1,4-5,7,9-10,12H2,2H3/t13-,15-/m0/s1
• InChIKey: GOHJLGMXXZTEIW-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-[4-(allyloxy)-3-ethoxybenzoyl]-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8455265
• LogD (pH = 7.4): 2.8455267
• Log P: 2.8455267
• Molar Refractivity: 86.3197 cm^3
• Polarizability: 33.06979 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: 2.76
• LOG S: -3.75
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6