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

• ChemBase ID: 824620
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C1Cc2c(C1)cccc2
• Canonical SMILES: c1ccc2c(c1)CC(C2)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28N2O2/c1-2-4-18-12-20(11-17(18)3-1)27-14-21(19-5-6-22-23(13-19)29-15-28-22)25-24(27)16-7-9-26(25)10-8-16/h1-6,13,16,20-21,24-25H,7-12,14-15H2/t21-,24+,25+/m0/s1
• InChIKey: ULHFDTAVEHPNCO-FTBPSBKWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14527342
• LogD (pH = 7.4): 0.4564424
• Log P: 3.8631713
• Molar Refractivity: 113.1507 cm^3
• Polarizability: 44.397003 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.27
• LOG S: -4.67
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 2