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

• ChemBase ID: 510770
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1ncc[nH]1
• Canonical SMILES: CN(C(=O)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1)C
• InChI: InChI=1S/C15H25N5O/c1-18(2)15(21)11-19-7-12-3-4-13(9-19)20(8-12)10-14-16-5-6-17-14/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,16,17)/t12-,13+/m0/s1
• InChIKey: NEOLCNWPFNDCKX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.653819
• LogD (pH = 7.4): -1.4411004
• Log P: -0.59506243
• Molar Refractivity: 82.4542 cm^3
• Polarizability: 32.045513 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -2.36
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4