(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(4-methoxypyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 698686
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(c2nc(ccn2)OC)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: COc1ccnc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O3/c1-26-18-4-7-22-21(23-18)25-11-15(14-2-3-16-17(10-14)28-12-27-16)20-19(25)13-5-8-24(20)9-6-13/h2-4,7,10,13,15,19-20H,5-6,8-9,11-12H2,1H3/t15-,19+,20+/m0/s1
• InChIKey: UGMUSDICSBSJLJ-CWFSZBLJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.21605752
• LogD (pH = 7.4): 1.9933608
• Log P: 2.8335636
• Molar Refractivity: 104.6888 cm^3
• Polarizability: 40.106144 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.27
• LOG S: -4.61
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 3