(1S,6R)-3-(2-methoxy-4-methylbenzenesulfonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 644065
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H22N2O3S/c1-11-3-6-15(14(9-11)20-2)21(18,19)17-8-7-12-4-5-13(10-17)16-12/h3,6,9,12-13,16H,4-5,7-8,10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: PVHWUQIQUPPMPY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-(2-methoxy-4-methylbenzenesulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-(2-methoxy-4-methylbenzenesulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[(2-methoxy-4-methylphenyl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7883956
• LogD (pH = 7.4): -1.1030804
• Log P: 1.4317418
• Molar Refractivity: 82.0159 cm^3
• Polarizability: 32.857525 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -1.95
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2