(1S,5R)-3-benzyl-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 575946
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-2-17-18(25-21-20-17)19(24)23-12-15-8-9-16(23)13-22(11-15)10-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: TUFLFUZECLABMR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7841434
• LogD (pH = 7.4): 2.4896293
• Log P: 2.966
• Molar Refractivity: 100.7144 cm^3
• Polarizability: 38.10766 Å^3
• Polar Surface Area: 49.33 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: 2.19
• LOG S: -3.67
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4