(1S,5R)-3-(3-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 325363
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCC)c1cc(ccc1)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1cccc(c1)C
• InChI: InChI=1S/C17H24N2O3S/c1-3-9-19-15-8-7-14(17(19)20)11-18(12-15)23(21,22)16-6-4-5-13(2)10-16/h4-6,10,14-15H,3,7-9,11-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: BSBJGYFCEGCMLD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(3-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(3-methylphenyl)sulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1770499
• LogD (pH = 7.4): 2.17705
• Log P: 2.17705
• Molar Refractivity: 89.8678 cm^3
• Polarizability: 35.547028 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.09