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

• ChemBase ID: 840879
• Molecular Formular: C18H24N4S
• Molecular Mass: 328.47496
• Monoisotopic Mass: 328.17216779
• SMILES: c1(c(nns1)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1nnsc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C18H24N4S/c1-14-18(23-20-19-14)13-22-11-16-7-8-17(22)12-21(10-16)9-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/t16-,17+/m0/s1
• InChIKey: UEQNEMRNBURKFR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.19731206
• LogD (pH = 7.4): 1.8802984
• Log P: 2.9088686
• Molar Refractivity: 95.7584 cm^3
• Polarizability: 36.772934 Å^3
• Polar Surface Area: 32.26 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: 2.6
• LOG S: -2.81
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4