(1S,5R)-3-(2-ethoxyethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 688982
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOCC)Cc1ncsc1
• Canonical SMILES: CCOCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H23N3O2S/c1-2-20-6-5-17-7-12-3-4-14(9-17)18(15(12)19)8-13-10-21-11-16-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1
• InChIKey: BLWYGWCNYCQICQ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2-ethoxyethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2-ethoxyethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2-ethoxyethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 0.23
• LOG S: -2.96
• Polar Surface Area: 45.67 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7890275
• LogD (pH = 7.4): -0.020369148
• Log P: 0.7224094
• Molar Refractivity: 82.6237 cm^3
• Polarizability: 32.199314 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6