ethyl (1R,5S,6R)-6-[(1,1-dioxo-1λ6-thiomorpholin-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase ID: 550427
• Molecular Formular: C13H22N2O4S
• Molecular Mass: 302.38978
• Monoisotopic Mass: 302.13002819
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCS(=O)(=O)CC1)CN(C2)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H22N2O4S/c1-2-19-13(16)15-8-11-10(12(11)9-15)7-14-3-5-20(17,18)6-4-14/h10-12H,2-9H2,1H3/t10-,11-,12+
• InChIKey: TUJKNDZSHUZWFT-CNDDSTCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1R,5S,6R)-6-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC Traditional name: ethyl (1R,5S,6R)-6-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• Synonyms: ethyl (1R*,5S*,6r)-6-[(1,1-dioxidothiomorpholin-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -0.97
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: -0.86

JChem

• Molar Refractivity: 74.4414 cm^3
• Polarizability: 30.172638 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0949866
• LogD (pH = 7.4): -1.082157
• Log P: -1.081991