(1R,2S,9R)-11-[(1-methyl-1H-imidazol-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 363201
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: N12[C@H]([C@H]3CN(Cc4n(ccn4)C)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@H]1CN(C[C@H]2C1)Cc1nccn1C
• InChI: InChI=1S/C16H24N4O/c1-18-6-5-17-15(18)11-19-8-12-7-13(10-19)14-3-2-4-16(21)20(14)9-12/h5-6,12-14H,2-4,7-11H2,1H3/t12?,13?,14-/m0/s1
• InChIKey: FEJKEBUDPIWYQV-RUXDESIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-[(1-methyl-1H-imidazol-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-[(1-methylimidazol-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (1R,5R,11aS)-3-[(1-methyl-1H-imidazol-2-yl)methyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9036803
• LogD (pH = 7.4): -0.3357634
• Log P: 0.068639725
• Molar Refractivity: 81.4274 cm^3
• Polarizability: 31.551193 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.05
• LOG S: -2.66
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2