2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3-benzothiazole

• ChemBase ID: 554887
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(nc2c(s1)cccc2)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H23N3OS/c1-21-9-8-19-10-13-6-7-14(19)12-20(11-13)17-18-15-4-2-3-5-16(15)22-17/h2-5,13-14H,6-12H2,1H3/t13-,14-/m1/s1
• InChIKey: XPONTXZBWWGTRT-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3-benzothiazole
• Synonyms: 2-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35681283
• LogD (pH = 7.4): 2.097978
• Log P: 3.2759957
• Molar Refractivity: 89.9456 cm^3
• Polarizability: 35.92793 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: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -2.55
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4