1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1H-imidazol-4-yl)ethan-1-one

• ChemBase ID: 522359
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)Cc1c[nH]cn1
• InChI: InChI=1S/C21H24N4O3/c26-19(8-15-9-22-11-23-15)25-10-16(14-1-2-17-18(7-14)28-12-27-17)21-20(25)13-3-5-24(21)6-4-13/h1-2,7,9,11,13,16,20-21H,3-6,8,10,12H2,(H,22,23)/t16-,20+,21+/m0/s1
• InChIKey: FACQJOXKGBZUDI-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1H-imidazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(1H-imidazol-4-yl)ethanone
• Synonyms: (2R*,3R*,6R*)-3-(1,3-benzodioxol-5-yl)-5-(1H-imidazol-4-ylacetyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.998721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8599365
• LogD (pH = 7.4): 0.4596549
• Log P: 1.0789958
• Molar Refractivity: 102.3792 cm^3
• Polarizability: 40.019833 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -3.2
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 3