2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 575944
• Molecular Formular: C14H23N5O2S2
• Molecular Mass: 357.49472
• Monoisotopic Mass: 357.129317
• SMILES: s1c(nnc1N)SCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C14H23N5O2S2/c1-21-5-4-18-6-10-2-3-11(18)8-19(7-10)12(20)9-22-14-17-16-13(15)23-14/h10-11H,2-9H2,1H3,(H2,15,16)/t10-,11-/m1/s1
• InChIKey: FDFNMVBXZMQGFO-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: 5-({2-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4504175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3311536
• LogD (pH = 7.4): -0.57247937
• Log P: 0.09337225
• Molar Refractivity: 94.5579 cm^3
• Polarizability: 35.609566 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.63
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 6