ethyl (1R,5S,6R)-3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-azabicyclo[3.1.0]hexane-6-carboxylate

• ChemBase ID: 493373
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@H]2[C@H]([C@@H]2C(=O)OCC)C1
• Canonical SMILES: CCOC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H18N4O2S/c1-4-20-13(19)10-8-5-18(6-9(8)10)14-15-12-11(21-14)7(2)16-17(12)3/h8-10H,4-6H2,1-3H3/t8-,9+,10+
• InChIKey: FZCVGRNNQOHZAC-MYJAWHEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1R,5S,6R)-3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-azabicyclo[3.1.0]hexane-6-carboxylate
• IUPAC Traditional name: ethyl (1R,5S,6R)-3-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-azabicyclo[3.1.0]hexane-6-carboxylate
• Synonyms: ethyl (1R*,5S*,6r)-3-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4288093
• LogD (pH = 7.4): 1.4289026
• Log P: 1.4289038
• Molar Refractivity: 90.5662 cm^3
• Polarizability: 30.528 Å^3
• Polar Surface Area: 60.25 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: 1.17
• LOG S: -2.43
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4