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

• ChemBase ID: 824989
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1nccnc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1cnccn1
• InChI: InChI=1S/C21H22N4O3/c26-21(16-10-22-5-6-23-16)25-11-15(14-1-2-17-18(9-14)28-12-27-17)20-19(25)13-3-7-24(20)8-4-13/h1-2,5-6,9-10,13,15,19-20H,3-4,7-8,11-12H2/t15-,19+,20+/m0/s1
• InChIKey: SAZFVUDPNVTHPS-CWFSZBLJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2590284
• LogD (pH = 7.4): 0.39831302
• Log P: 0.7819556
• Molar Refractivity: 101.0592 cm^3
• Polarizability: 39.36927 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.26
• LOG S: -3.04
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2