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

• ChemBase ID: 851253
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)CC1CCCC1
• Canonical SMILES: C1CCC(C1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H30N2O2/c1-2-4-15(3-1)12-24-13-18(17-5-6-19-20(11-17)26-14-25-19)22-21(24)16-7-9-23(22)10-8-16/h5-6,11,15-16,18,21-22H,1-4,7-10,12-14H2/t18-,21+,22+/m0/s1
• InChIKey: WYQARBDBEIMCIU-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.25040194
• LogD (pH = 7.4): 0.38363445
• Log P: 3.420096
• Molar Refractivity: 101.9473 cm^3
• Polarizability: 40.476006 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: 4.07
• LOG S: -4.25
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3