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

• ChemBase ID: 481070
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O2/c1-2-4-16(3-1)23-12-17(15-5-6-18-19(11-15)25-13-24-18)21-20(23)14-7-9-22(21)10-8-14/h5-6,11,14,16-17,20-21H,1-4,7-10,12-13H2/t17-,20+,21+/m0/s1
• InChIKey: FBXFUJCVMCHIBI-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.59886664
• LogD (pH = 7.4): -0.25338697
• Log P: 3.1050832
• Molar Refractivity: 97.2165 cm^3
• Polarizability: 38.63277 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: 3.49
• LOG S: -3.65
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 2