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

• ChemBase ID: 375219
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N2O4/c1-2-24-11-18(23)22-10-15(14-3-4-16-17(9-14)26-12-25-16)20-19(22)13-5-7-21(20)8-6-13/h3-4,9,13,15,19-20H,2,5-8,10-12H2,1H3/t15-,19+,20+/m0/s1
• InChIKey: YRUBYALHPQEFKD-CWFSZBLJSA-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-ethoxyethan-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-ethoxyethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(ethoxyacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.769289
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1130401
• LogD (pH = 7.4): 0.6168085
• Log P: 1.159962
• Molar Refractivity: 96.2765 cm^3
• Polarizability: 37.988033 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: 2.48
• LOG S: -3.93
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4