5-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 599991
• Molecular Formular: C17H24N4S
• Molecular Mass: 316.46426
• Monoisotopic Mass: 316.17216779
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H24N4S/c1-2-7-21-11-14-3-5-15(21)12-20(10-14)9-13-4-6-16-17(8-13)19-22-18-16/h4,6,8,14-15H,2-3,5,7,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: QSKISODACGUCDS-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-{[(1S*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.33095253
• LogD (pH = 7.4): 1.6961607
• Log P: 3.3548076
• Molar Refractivity: 92.2272 cm^3
• Polarizability: 36.655178 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -2.98
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4