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

• ChemBase ID: 637501
• Molecular Formular: C10H13N3OS
• Molecular Mass: 223.29472
• Monoisotopic Mass: 223.07793305
• SMILES: N1(c2nccs2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nccs1
• InChI: InChI=1S/C10H13N3OS/c14-9-5-7-1-2-8(6-12-9)13(7)10-11-3-4-15-10/h3-4,7-8H,1-2,5-6H2,(H,12,14)/t7-,8+/m1/s1
• InChIKey: HXUUDNHUZWIFHD-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9082598
• LogD (pH = 7.4): 0.9098482
• Log P: 0.9098686
• Molar Refractivity: 57.5836 cm^3
• Polarizability: 21.9373 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.65
• LOG S: -1.38
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1