(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1-ethylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 477878
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H33N3O2/c1-2-24-9-7-18(8-10-24)26-14-19(17-3-4-20-21(13-17)28-15-27-20)23-22(26)16-5-11-25(23)12-6-16/h3-4,13,16,18-19,22-23H,2,5-12,14-15H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: JMIQODBHJHINOK-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1-ethylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1-ethylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(1-ethylpiperidin-4-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.491001
• LogD (pH = 7.4): -1.4462744
• Log P: 2.1339955
• Molar Refractivity: 111.003 cm^3
• Polarizability: 43.845066 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.12
• LOG S: -3.65
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 3