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

• ChemBase ID: 442045
• Molecular Formular: C18H20N6S
• Molecular Mass: 352.4566
• Monoisotopic Mass: 352.14701567
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3cc4c(nsn4)cc3)C[C@H](C1)CC2
• Canonical SMILES: c1cnc(cn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H20N6S/c1-3-15-12-24(18-8-19-5-6-20-18)11-14(1)10-23(15)9-13-2-4-16-17(7-13)22-25-21-16/h2,4-8,14-15H,1,3,9-12H2/t14-,15-/m1/s1
• InChIKey: SABVLRPPDHLIRY-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.37365526
• LogD (pH = 7.4): 2.0700426
• Log P: 2.5257103
• Molar Refractivity: 99.4528 cm^3
• Polarizability: 38.52959 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -2.7
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3