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-1-yl)ethan-1-one

• ChemBase ID: 793318
• 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)Cn1cncc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)Cn1cncc1
• InChI: InChI=1S/C21H24N4O3/c26-19(11-23-8-5-22-12-23)25-10-16(15-1-2-17-18(9-15)28-13-27-17)21-20(25)14-3-6-24(21)7-4-14/h1-2,5,8-9,12,14,16,20-21H,3-4,6-7,10-11,13H2/t16-,20+,21+/m0/s1
• InChIKey: SKRWUCFYSFDQHD-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-1-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-(imidazol-1-yl)ethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(1H-imidazol-1-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0758681
• LogD (pH = 7.4): 0.12660412
• Log P: 0.75705653
• Molar Refractivity: 102.4249 cm^3
• Polarizability: 40.020557 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.82
• LOG S: -3.53
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3