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

• ChemBase ID: 506334
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1nc(sc1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1csc(n1)C
• InChI: InChI=1S/C21H27N3OS/c1-14-22-17(13-26-14)11-24-12-19(16-4-3-5-18(10-16)25-2)21-20(24)15-6-8-23(21)9-7-15/h3-5,10,13,15,19-21H,6-9,11-12H2,1-2H3/t19-,20-,21-/m1/s1
• InChIKey: DRGKURWKOCKNJW-NJDAHSKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6631211
• LogD (pH = 7.4): 1.0510453
• Log P: 2.557279
• Molar Refractivity: 105.2391 cm^3
• Polarizability: 41.17323 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -3.0
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4