(1S,5R)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 623741
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)OC)O)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)8-9-22-17-6-5-16(20(22)24)12-21(13-17)11-15-4-7-19(25-3)18(23)10-15/h4,7-8,10,16-17,23H,5-6,9,11-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: LLMUERKCYLTVCX-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(3-hydroxy-4-methoxybenzyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48133287
• LogD (pH = 7.4): 2.155346
• Log P: 2.572322
• Molar Refractivity: 99.7077 cm^3
• Polarizability: 38.423153 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.83
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5