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

• ChemBase ID: 454490
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1ncc[nH]1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1ncc[nH]1
• InChI: InChI=1S/C20H22N4O3/c25-20(19-21-5-6-22-19)24-10-14(13-1-2-15-16(9-13)27-11-26-15)18-17(24)12-3-7-23(18)8-4-12/h1-2,5-6,9,12,14,17-18H,3-4,7-8,10-11H2,(H,21,22)/t14-,17+,18+/m0/s1
• InChIKey: FWHAQFDHULTPAL-BMGDILEWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.818676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0645581
• LogD (pH = 7.4): 0.632116
• Log P: 1.090525
• Molar Refractivity: 98.177 cm^3
• Polarizability: 37.983986 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -3.13
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 2