(1S,5R)-6-(benzenesulfonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 472072
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccccc1)C1CCC1
• InChI: InChI=1S/C18H24N2O3S/c21-18(15-5-4-6-15)19-11-14-9-10-16(13-19)20(12-14)24(22,23)17-7-2-1-3-8-17/h1-3,7-8,14-16H,4-6,9-13H2/t14-,16+/m0/s1
• InChIKey: MCPJXSQDGRXONM-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(benzenesulfonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(benzenesulfonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(phenylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8950924
• LogD (pH = 7.4): 1.8950937
• Log P: 1.8950937
• Molar Refractivity: 92.1522 cm^3
• Polarizability: 36.73765 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: 2.59
• LOG S: -3.95
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2