(1S,5R)-3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 745391
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc4c(OCO4)cc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O5/c1-24-7-6-21-15-4-3-14(19(21)23)10-20(11-15)18(22)9-13-2-5-16-17(8-13)26-12-25-16/h2,5,8,14-15H,3-4,6-7,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: NQBMHXYRPWJUAW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(1,3-benzodioxol-5-ylacetyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.58533114
• LogD (pH = 7.4): 0.5853313
• Log P: 0.5853313
• Molar Refractivity: 93.3363 cm^3
• Polarizability: 36.60031 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -2.71
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5