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

• ChemBase ID: 709381
• Molecular Formular: C16H25N3S
• Molecular Mass: 291.4548
• Monoisotopic Mass: 291.17691882
• SMILES: N1([C@H]2CN(Cc3nccs3)C[C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nccs1)C
• InChI: InChI=1S/C16H25N3S/c1-13(2)5-7-19-10-14-3-4-15(19)11-18(9-14)12-16-17-6-8-20-16/h5-6,8,14-15H,3-4,7,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: DASKHSHLBJXFEB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.69114274
• LogD (pH = 7.4): 1.3814361
• Log P: 2.4250536
• Molar Refractivity: 86.1258 cm^3
• Polarizability: 33.398796 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.63
• LOG S: -3.42
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4