2-ethoxy-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 407495
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O2/c1-3-24-13-18(23)22-12-17(15-6-4-14(2)5-7-15)20-19(22)16-8-10-21(20)11-9-16/h4-7,16-17,19-20H,3,8-13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: NOSMDOLBZSSWAG-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-ethoxy-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (3R*,3aR*,7aR*)-1-(ethoxyacetyl)-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.769289
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7103685
• LogD (pH = 7.4): 1.0580515
• Log P: 2.05015
• Molar Refractivity: 95.5508 cm^3
• Polarizability: 37.272835 Å^3
• Polar Surface Area: 32.78 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: 3.08
• LOG S: -4.22
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4