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

• ChemBase ID: 606746
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CCc3cc4c(OCO4)cc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N2O4/c25-21(9-6-15-5-8-19-20(10-15)28-14-27-19)24-12-16-4-7-18(24)13-23(11-16)22(26)17-2-1-3-17/h5,8,10,16-18H,1-4,6-7,9,11-14H2/t16-,18+/m0/s1
• InChIKey: QNHVOKYYXLKVRG-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.187669
• LogD (pH = 7.4): 2.1876707
• Log P: 2.1876707
• Molar Refractivity: 103.492 cm^3
• Polarizability: 40.66515 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -4.44
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4