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

• ChemBase ID: 716579
• Molecular Formular: C22H24N2O3S
• Molecular Mass: 396.50256
• Monoisotopic Mass: 396.15076364
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)Cc1sccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C22H24N2O3S/c25-20(11-16-2-1-9-28-16)24-12-17(15-3-4-18-19(10-15)27-13-26-18)22-21(24)14-5-7-23(22)8-6-14/h1-4,9-10,14,17,21-22H,5-8,11-13H2/t17-,21+,22+/m0/s1
• InChIKey: GHTHRKPNJYFDET-MTNREXPMSA-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-(thiophen-2-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-(thiophen-2-yl)ethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(2-thienylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39236295
• LogD (pH = 7.4): 2.135191
• Log P: 2.7244968
• Molar Refractivity: 106.6863 cm^3
• Polarizability: 41.85174 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -5.08
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3