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

• ChemBase ID: 863294
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N2O3/c1-3-25-13-18(23)22-12-17(14-4-6-16(24-2)7-5-14)20-19(22)15-8-10-21(20)11-9-15/h4-7,15,17,19-20H,3,8-13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: ALTXMCXTRASZCX-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.769289
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2260876
• LogD (pH = 7.4): 0.54766876
• Log P: 1.3790574
• Molar Refractivity: 96.9728 cm^3
• Polarizability: 38.02519 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -3.87
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5