1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(propan-2-yloxy)ethan-1-one

• ChemBase ID: 863090
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)COC(C)C
• Canonical SMILES: CC(OCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H28N2O4/c1-13(2)25-11-19(24)23-10-16(15-3-4-17-18(9-15)27-12-26-17)21-20(23)14-5-7-22(21)8-6-14/h3-4,9,13-14,16,20-21H,5-8,10-12H2,1-2H3/t16-,20+,21+/m0/s1
• InChIKey: CLHKHURQHPMYJV-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(propan-2-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-isopropoxyethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(isopropoxyacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.75662
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6964651
• LogD (pH = 7.4): 1.0333835
• Log P: 1.5765371
• Molar Refractivity: 100.6953 cm^3
• Polarizability: 39.82529 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -4.33
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4