2-[(1S,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 547672
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc2c(nsn2)cc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H25N5OS/c1-21(2)18(24)12-22-8-14-3-5-15(11-22)23(10-14)9-13-4-6-16-17(7-13)20-25-19-16/h4,6-7,14-15H,3,5,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ISCNQMUUEDPEHJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2088735
• LogD (pH = 7.4): 0.582432
• Log P: 1.5938702
• Molar Refractivity: 100.6548 cm^3
• Polarizability: 39.689754 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.2
• LOG S: -2.85
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4