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

• ChemBase ID: 411768
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O4/c1-24-9-8-21-11-16-2-5-17(21)13-22(12-16)20(23)7-4-15-3-6-18-19(10-15)26-14-25-18/h3,6,10,16-17H,2,4-5,7-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: WIFUYGXXCVNVDA-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• Synonyms: (1R*,5R*)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1293254
• LogD (pH = 7.4): 0.63198817
• Log P: 1.689436
• Molar Refractivity: 98.2641 cm^3
• Polarizability: 38.711174 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -3.75
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6