(1R,5R)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 667862
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCn3c(ncc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-16-19-8-10-21(16)9-7-17(24)23-12-14-5-6-15(23)13-22(11-14)18(25)20(2)3/h8,10,14-15H,4-7,9,11-13H2,1-3H3/t14-,15+/m0/s1
• InChIKey: BLJKCJXCVYHTAB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-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): -0.9785909
• LogD (pH = 7.4): -0.18157536
• Log P: 0.015364664
• Molar Refractivity: 95.9895 cm^3
• Polarizability: 36.80945 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.79
• LOG S: -2.41
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4