(1R,5R)-6-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 619702
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-20(2)16-7-5-6-15(10-16)18(24)23-12-14-8-9-17(23)13-22(11-14)19(25)21(3)4/h5-7,10,14,17H,8-9,11-13H2,1-4H3/t14-,17+/m0/s1
• InChIKey: NDQIVRKXSYKLHL-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1299225
• LogD (pH = 7.4): 1.1370965
• Log P: 1.1371888
• Molar Refractivity: 99.9712 cm^3
• Polarizability: 37.292114 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.21
• LOG S: -2.75
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 2