(1R,5S)-8-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 404188
• Molecular Formular: C17H23N3O3S2
• Molecular Mass: 381.51282
• Monoisotopic Mass: 381.11808361
• SMILES: S(=O)(=O)(N1[C@H]2CC[C@@H]1CNC2)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1[C@@H]2CNC[C@H]1CC2)N1CCSCC1
• InChI: InChI=1S/C17H23N3O3S2/c21-17(19-6-8-24-9-7-19)13-2-1-3-16(10-13)25(22,23)20-14-4-5-15(20)12-18-11-14/h1-3,10,14-15,18H,4-9,11-12H2/t14-,15+
• InChIKey: HGWUCGWGSDZEOH-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-8-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]-3,8-diazabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-8-{[3-(thiomorpholin-4-ylcarbonyl)phenyl]sulfonyl}-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1945288
• LogD (pH = 7.4): 0.38298544
• Log P: 0.6751832
• Molar Refractivity: 99.878 cm^3
• Polarizability: 39.283638 Å^3
• Polar Surface Area: 69.72 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: 0.48
• LOG S: -2.39
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2