1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propane-1,2-dione

• ChemBase ID: 819393
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)C(=O)C
• Canonical SMILES: CC(=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C18H22N2O2/c1-12(21)18(22)20-11-15(13-5-3-2-4-6-13)17-16(20)14-7-9-19(17)10-8-14/h2-6,14-17H,7-11H2,1H3/t15-,16+,17+/m0/s1
• InChIKey: UDBGYTCGDFPGFF-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propane-1,2-dione
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propane-1,2-dione
• Synonyms: 1-oxo-1-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]acetone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.725763
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.39407003
• LogD (pH = 7.4): 1.2618529
• Log P: 1.6432619
• Molar Refractivity: 84.6536 cm^3
• Polarizability: 33.045788 Å^3
• Polar Surface Area: 40.62 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: 1.13
• LOG S: -2.34
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2