1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]ethan-1-one

• ChemBase ID: 732413
• Molecular Formular: C14H21N3OS2
• Molecular Mass: 311.46604
• Monoisotopic Mass: 311.11260431
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C14H21N3OS2/c1-2-19-14-16-12(9-20-14)7-13(18)17-6-5-10-3-4-11(8-17)15-10/h9-11,15H,2-8H2,1H3/t10-,11+/m1/s1
• InChIKey: MYFLZOHXMKYZGH-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]ethanone
• Synonyms: (1S*,6R*)-3-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3254384
• LogD (pH = 7.4): -1.0198773
• Log P: 1.9109068
• Molar Refractivity: 83.3498 cm^3
• Polarizability: 32.727238 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.76
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4