(1S,5R)-6-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 621261
• Molecular Formular: C19H25N3S
• Molecular Mass: 327.4869
• Monoisotopic Mass: 327.17691882
• SMILES: N1([C@H]2CN(Cc3nc(sc3)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H25N3S/c1-15-20-18(14-23-15)12-21-9-17-7-8-19(13-21)22(11-17)10-16-5-3-2-4-6-16/h2-6,14,17,19H,7-13H2,1H3/t17-,19+/m0/s1
• InChIKey: WLLFPOQWCGUZCK-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.043115377
• LogD (pH = 7.4): 1.9994763
• Log P: 2.9196508
• Molar Refractivity: 96.2117 cm^3
• Polarizability: 37.629642 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: 2.45
• LOG S: -2.67
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4