1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 319246
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)CCn2c(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-2-21-23-11-13-25(21)12-10-22(27)26-16-19-8-9-20(26)17-24(15-19)14-18-6-4-3-5-7-18/h3-7,11,13,19-20H,2,8-10,12,14-17H2,1H3/t19-,20+/m0/s1
• InChIKey: KBZRNWXJLHKMOX-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• Synonyms: (1S*,5R*)-3-benzyl-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.4
• LOG S: -3.92
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -1.6754168
• LogD (pH = 7.4): 0.8005932
• Log P: 2.3991368
• Molar Refractivity: 107.8608 cm^3
• Polarizability: 41.878563 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0