(1S,6R)-9-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 785185
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2)N
• InChI: InChI=1S/C13H18N4O2S/c1-2-9-11(20-13(14)16-9)12(19)17-7-3-4-8(17)6-15-10(18)5-7/h7-8H,2-6H2,1H3,(H2,14,16)(H,15,18)/t7-,8+/m1/s1
• InChIKey: AZACRGNEKIPNNP-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.885417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23325685
• LogD (pH = 7.4): 0.23521157
• Log P: 0.23523667
• Molar Refractivity: 75.7297 cm^3
• Polarizability: 28.442657 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.04
• LOG S: -2.69
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2