(1S,5R)-6-(4-methoxybenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 420192
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C15H22N2O3S/c1-16-9-12-3-4-13(11-16)17(10-12)21(18,19)15-7-5-14(20-2)6-8-15/h5-8,12-13H,3-4,9-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: QKXDTCGHMGLSDX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(4-methoxybenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(4-methoxybenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(4-methoxyphenyl)sulfonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.754928
• LogD (pH = 7.4): 0.90245485
• Log P: 1.2861632
• Molar Refractivity: 82.344 cm^3
• Polarizability: 32.929558 Å^3
• Polar Surface Area: 49.85 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: 2.78
• LOG S: -2.83
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2