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

• ChemBase ID: 850404
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CC1CCCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CC1CCCC1
• InChI: InChI=1S/C23H30N2O3/c26-21(11-15-3-1-2-4-15)25-13-18(17-5-6-19-20(12-17)28-14-27-19)23-22(25)16-7-9-24(23)10-8-16/h5-6,12,15-16,18,22-23H,1-4,7-11,13-14H2/t18-,22+,23+/m0/s1
• InChIKey: CDMSZVMZHGMCGV-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-cyclopentylethan-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-cyclopentylethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(cyclopentylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46029904
• LogD (pH = 7.4): 2.211067
• Log P: 2.8348107
• Molar Refractivity: 106.2508 cm^3
• Polarizability: 42.07503 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: 4.13
• LOG S: -5.52
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3