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

• ChemBase ID: 485745
• Molecular Formular: C14H24N4O2S
• Molecular Mass: 312.43096
• Monoisotopic Mass: 312.16199703
• SMILES: s1c(nnc1OC)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nnc(s1)OC
• InChI: InChI=1S/C14H24N4O2S/c1-19-6-5-18-8-11-3-4-12(18)9-17(7-11)10-13-15-16-14(20-2)21-13/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: MXUMENJLINBKOM-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.0029585
• LogD (pH = 7.4): -0.22697495
• Log P: 0.6596641
• Molar Refractivity: 84.1104 cm^3
• Polarizability: 32.360607 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.25
• LOG S: -1.54
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6