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

• ChemBase ID: 550827
• Molecular Formular: C16H21ClN2O3S
• Molecular Mass: 356.86754
• Monoisotopic Mass: 356.09614122
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCC)c1cc(Cl)ccc1
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN2O3S/c1-2-8-19-14-7-6-12(16(19)20)10-18(11-14)23(21,22)15-5-3-4-13(17)9-15/h3-5,9,12,14H,2,6-8,10-11H2,1H3/t12-,14+/m0/s1
• InChIKey: LKTWMQKLRDVZSP-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2676733
• LogD (pH = 7.4): 2.2676735
• Log P: 2.2676735
• Molar Refractivity: 89.6314 cm^3
• Polarizability: 35.69666 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.35
• LOG S: -4.66
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3