(1R,5S,6R)-6-{[4-(4-methylbenzenesulfonyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 591642
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: S(=O)(=O)(N1CCN(C[C@H]2[C@H]3[C@@H]2CNC3)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H25N3O2S/c1-13-2-4-14(5-3-13)23(21,22)20-8-6-19(7-9-20)12-17-15-10-18-11-16(15)17/h2-5,15-18H,6-12H2,1H3/t15-,16+,17+
• InChIKey: QAGIBJFXRSMDMJ-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-6-{[4-(4-methylbenzenesulfonyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6R)-6-{[4-(4-methylbenzenesulfonyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r*)-6-({4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.009102
• LogD (pH = 7.4): -2.4430532
• Log P: 0.86861104
• Molar Refractivity: 92.014 cm^3
• Polarizability: 36.64683 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.12
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3