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

• ChemBase ID: 715007
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N2O2/c1-2-4-16(5-3-1)13-25-14-19(18-6-7-20-21(12-18)27-15-26-20)23-22(25)17-8-10-24(23)11-9-17/h1-7,12,17,19,22-23H,8-11,13-15H2/t19-,22+,23+/m0/s1
• InChIKey: KEKGHJOQSGXVKO-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16515525
• LogD (pH = 7.4): 0.8697462
• Log P: 3.4748545
• Molar Refractivity: 105.4159 cm^3
• Polarizability: 41.598774 Å^3
• Polar Surface Area: 24.94 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: 3.54
• LOG S: -3.86
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3