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

• ChemBase ID: 345042
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C(COC)(C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COCC(C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)(C)C
• InChI: InChI=1S/C17H25N3O3S/c1-17(2,10-23-3)16(22)19-6-12-4-5-14(8-19)20(15(12)21)7-13-9-24-11-18-13/h9,11-12,14H,4-8,10H2,1-3H3/t12-,14+/m0/s1
• InChIKey: LMOYEQQEKGWCKQ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8012188
• LogD (pH = 7.4): 0.8013613
• Log P: 0.8013631
• Molar Refractivity: 91.3311 cm^3
• Polarizability: 35.602226 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.07
• LOG S: -3.13
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5