(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 578909
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3oc4c(c3)cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C17H22N2O3S/c1-23(20,21)19-10-13-6-7-15(11-19)18(9-13)12-16-8-14-4-2-3-5-17(14)22-16/h2-5,8,13,15H,6-7,9-12H2,1H3/t13-,15-/m1/s1
• InChIKey: AQAFREINSGZNEB-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(1-benzofuran-2-ylmethyl)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1788186
• LogD (pH = 7.4): 0.5597802
• Log P: 1.132906
• Molar Refractivity: 89.063 cm^3
• Polarizability: 36.651424 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -2.73
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2