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

• ChemBase ID: 863485
• Molecular Formular: C23H25ClN2O2
• Molecular Mass: 396.9098
• Monoisotopic Mass: 396.16045573
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25ClN2O2/c24-19-4-2-1-3-17(19)12-26-13-18(16-5-6-20-21(11-16)28-14-27-20)23-22(26)15-7-9-25(23)10-8-15/h1-6,11,15,18,22-23H,7-10,12-14H2/t18-,22+,23+/m0/s1
• InChIKey: VEOUILZEUNDLDT-CDNPAEQRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6380528
• LogD (pH = 7.4): 2.1984215
• Log P: 4.078899
• Molar Refractivity: 110.2207 cm^3
• Polarizability: 43.449986 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: 4.13
• LOG S: -4.61
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3