2-[(1S,5R)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 594206
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c12c(CN3[C@H]4CN(CC(=O)N(C)C)C[C@@H](C3)CC4)cccc1non2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C18H25N5O2/c1-21(2)17(24)12-22-8-13-6-7-15(11-22)23(9-13)10-14-4-3-5-16-18(14)20-25-19-16/h3-5,13,15H,6-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ARTKSHWQUAEIPW-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-6-(2,1,3-benzoxadiazol-4-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): -2.3311715
• LogD (pH = 7.4): -0.5836355
• Log P: 0.8002638
• Molar Refractivity: 96.2492 cm^3
• Polarizability: 37.870056 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.91
• LOG S: -2.48
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4