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

• ChemBase ID: 593429
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1n(ccn1)C(C)C
• Canonical SMILES: CC(n1ccnc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H30N4O2/c1-15(2)27-10-7-24-21(27)13-26-12-18(17-3-4-19-20(11-17)29-14-28-19)23-22(26)16-5-8-25(23)9-6-16/h3-4,7,10-11,15-16,18,22-23H,5-6,8-9,12-14H2,1-2H3/t18-,22+,23+/m0/s1
• InChIKey: YTGDEJXHLPSYHF-CDNPAEQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-{[1-(propan-2-yl)-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-isopropylimidazol-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-isopropyl-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): -0.9453383
• LogD (pH = 7.4): 1.0264094
• Log P: 2.42661
• Molar Refractivity: 111.7618 cm^3
• Polarizability: 43.843704 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: 2.93
• LOG S: -3.57
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 4