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

• ChemBase ID: 863570
• 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)c1cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O3/c1-26-19-9-18(22-11-23-19)25-10-15(14-2-3-16-17(8-14)28-12-27-16)21-20(25)13-4-6-24(21)7-5-13/h2-3,8-9,11,13,15,20-21H,4-7,10,12H2,1H3/t15-,20+,21+/m0/s1
• InChIKey: UXMCPLSXKDSBBA-IWMITWMQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.67
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0
• Log P: 3.17

JChem

• Molar Refractivity: 105.0563 cm^3
• Polarizability: 40.101894 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.088809036
• LogD (pH = 7.4): 1.8829577
• Log P: 2.749235