(2R,3R,6R)-5-[(2-ethylpyrimidin-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 563193
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H30N4O/c1-3-21-24-11-8-18(25-21)14-27-15-20(16-4-6-19(28-2)7-5-16)23-22(27)17-9-12-26(23)13-10-17/h4-8,11,17,20,22-23H,3,9-10,12-15H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: SUAIYNGURUCBMP-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.36181965
• LogD (pH = 7.4): 1.3580956
• Log P: 3.0472426
• Molar Refractivity: 111.5056 cm^3
• Polarizability: 43.46605 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -2.53
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5