(1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 623786
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N2O3/c25-22(18-7-9-20-21(10-18)27-15-26-20)24-13-17-6-8-19(24)14-23(12-17)11-16-4-2-1-3-5-16/h1-5,7,9-10,17,19H,6,8,11-15H2/t17-,19+/m0/s1
• InChIKey: WXUMYBMMAJJWIT-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1,3-benzodioxol-5-ylcarbonyl)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2389395
• LogD (pH = 7.4): 2.0032449
• Log P: 3.0361505
• Molar Refractivity: 103.1808 cm^3
• Polarizability: 40.014946 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.6
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3