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

• ChemBase ID: 768308
• Molecular Formular: C19H26ClN3O3
• Molecular Mass: 379.88104
• Monoisotopic Mass: 379.16626939
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)OC)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H26ClN3O3/c1-21(2)18(24)12-22-9-13-4-6-15(11-22)23(10-13)19(25)16-7-5-14(20)8-17(16)26-3/h5,7-8,13,15H,4,6,9-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: DZKVZOWXKPONQI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(4-chloro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-(4-chloro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-6-(4-chloro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.30062282
• LogD (pH = 7.4): 1.0939885
• Log P: 1.2532102
• Molar Refractivity: 101.7695 cm^3
• Polarizability: 39.125465 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -3.47
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4