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

• ChemBase ID: 404533
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O2/c1-2-24-10-7-23-20(24)13-26-12-17(16-3-4-18-19(11-16)28-14-27-18)22-21(26)15-5-8-25(22)9-6-15/h3-4,7,10-11,15,17,21-22H,2,5-6,8-9,12-14H2,1H3/t17-,21+,22+/m0/s1
• InChIKey: YFJFQFYABYVRPD-MTNREXPMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3660513
• LogD (pH = 7.4): 0.62967616
• Log P: 2.0100348
• Molar Refractivity: 107.343 cm^3
• Polarizability: 42.00239 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.59
• LOG S: -3.18
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 4