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

• ChemBase ID: 534377
• Molecular Formular: C18H23FN4S
• Molecular Mass: 346.4654232
• Monoisotopic Mass: 346.16274598
• SMILES: c1(c(nns1)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1snnc1C
• InChI: InChI=1S/C18H23FN4S/c1-13-18(24-21-20-13)12-23-10-15-4-7-17(23)11-22(9-15)8-14-2-5-16(19)6-3-14/h2-3,5-6,15,17H,4,7-12H2,1H3/t15-,17+/m0/s1
• InChIKey: LPANITKZPWTJST-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-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): 0.05202399
• LogD (pH = 7.4): 2.107473
• Log P: 3.0515707
• Molar Refractivity: 95.9748 cm^3
• Polarizability: 36.437786 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: 2.65
• LOG S: -2.98
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4