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

• ChemBase ID: 783629
• Molecular Formular: C19H26ClN3O2
• Molecular Mass: 363.88164
• Monoisotopic Mass: 363.17135477
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-13-8-15(5-7-17(13)20)19(25)23-10-14-4-6-16(23)11-22(9-14)12-18(24)21(2)3/h5,7-8,14,16H,4,6,9-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: FNIJHIAGADNFHU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.068464726
• LogD (pH = 7.4): 1.6430907
• Log P: 1.9243028
• Molar Refractivity: 100.3475 cm^3
• Polarizability: 38.343357 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -3.31
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3