(1R,5S)-6-[3-(thiomorpholine-4-sulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane

• ChemBase ID: 863292
• Molecular Formular: C18H24N2O3S2
• Molecular Mass: 380.52476
• Monoisotopic Mass: 380.12283464
• SMILES: S(=O)(=O)(N1CCSCC1)c1cc(C(=O)N2[C@@H]3C[C@H](C2)CCC3)ccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1cccc(c1)S(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C18H24N2O3S2/c21-18(20-13-14-3-1-5-16(20)11-14)15-4-2-6-17(12-15)25(22,23)19-7-9-24-10-8-19/h2,4,6,12,14,16H,1,3,5,7-11,13H2/t14-,16+/m1/s1
• InChIKey: UGLYUVJOLLKOJL-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-[3-(thiomorpholine-4-sulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-[3-(thiomorpholine-4-sulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-6-[3-(thiomorpholin-4-ylsulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9319216
• LogD (pH = 7.4): 1.9319217
• Log P: 1.9319217
• Molar Refractivity: 101.3944 cm^3
• Polarizability: 39.58946 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -3.64
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2