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

• ChemBase ID: 557117
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-22(18-7-9-20-21(10-18)27-15-26-20)24-13-17-6-8-19(14-24)23(12-17)11-16-4-2-1-3-5-16/h1-5,7,9-10,17,19H,6,8,11-15H2/t17-,19-/m1/s1
• InChIKey: JLWJPYFNVGEFFO-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24663317
• LogD (pH = 7.4): 2.0119016
• Log P: 3.0361505
• Molar Refractivity: 103.1808 cm^3
• Polarizability: 40.014977 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