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

• ChemBase ID: 528628
• Molecular Formular: C19H26N4S
• Molecular Mass: 342.50154
• Monoisotopic Mass: 342.18781785
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H26N4S/c1-14(2)7-8-23-12-16-3-5-17(23)13-22(11-16)10-15-4-6-18-19(9-15)21-24-20-18/h4,6-7,9,16-17H,3,5,8,10-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: RYZGVMZMSYWKAB-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-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): 0.5568378
• LogD (pH = 7.4): 2.6844225
• Log P: 3.8367236
• Molar Refractivity: 102.0728 cm^3
• Polarizability: 40.108852 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: 3.68
• LOG S: -3.83
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4