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

• ChemBase ID: 829316
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 388.19982201
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O5/c1-25-8-9-26-12-19(24)23-11-16(15-2-3-17-18(10-15)28-13-27-17)21-20(23)14-4-6-22(21)7-5-14/h2-3,10,14,16,20-21H,4-9,11-13H2,1H3/t16-,20+,21+/m0/s1
• InChIKey: HKDWVYAYJJHAIS-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-(2-methoxyethoxy)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-(2-methoxyethoxy)ethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(2-methoxyethoxy)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.764765
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5168236
• LogD (pH = 7.4): 0.213025
• Log P: 0.7561786
• Molar Refractivity: 102.5714 cm^3
• Polarizability: 40.53957 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.89
• LOG S: -3.65
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 6