(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 653992
• Molecular Formular: C15H23N3S
• Molecular Mass: 277.42822
• Monoisotopic Mass: 277.16126875
• SMILES: N1(c2nccs2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)c1nccs1)C
• InChI: InChI=1S/C15H23N3S/c1-12(2)5-7-17-9-13-3-4-14(17)11-18(10-13)15-16-6-8-19-15/h5-6,8,13-14H,3-4,7,9-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: DTZMMTVDROVHEF-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41616455
• LogD (pH = 7.4): 2.1820214
• Log P: 3.2027843
• Molar Refractivity: 82.158 cm^3
• Polarizability: 31.15778 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.83
• LOG S: -2.63
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3