(1S,6R)-9-(2,1,3-benzothiadiazol-4-ylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 742930
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: N1(Cc2c3nsnc3ccc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cccc2c1nsn2
• InChI: InChI=1S/C14H16N4OS/c19-13-6-10-4-5-11(7-15-13)18(10)8-9-2-1-3-12-14(9)17-20-16-12/h1-3,10-11H,4-8H2,(H,15,19)/t10-,11+/m1/s1
• InChIKey: GBZBKUPOQHTFIC-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(2,1,3-benzothiadiazol-4-ylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(2,1,3-benzothiadiazol-4-ylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(2,1,3-benzothiadiazol-4-ylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760711
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1651907
• LogD (pH = 7.4): 0.6070421
• Log P: 1.5438077
• Molar Refractivity: 77.4984 cm^3
• Polarizability: 30.80018 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.56
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2