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

• ChemBase ID: 826574
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C23H25N3O3/c27-21(10-15-2-1-7-24-12-15)26-13-18(17-3-4-19-20(11-17)29-14-28-19)23-22(26)16-5-8-25(23)9-6-16/h1-4,7,11-12,16,18,22-23H,5-6,8-10,13-14H2/t18-,22+,23+/m0/s1
• InChIKey: PRLAKKVTHLTMAY-CDNPAEQRSA-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-(pyridin-3-yl)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-(pyridin-3-yl)ethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(pyridin-3-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8404777
• LogD (pH = 7.4): 0.9795449
• Log P: 1.5939431
• Molar Refractivity: 107.6395 cm^3
• Polarizability: 42.29062 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -2.74