methyl (1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase ID: 820158
• Molecular Formular: C13H19N3O2S
• Molecular Mass: 281.37386
• Monoisotopic Mass: 281.11979786
• SMILES: N1(C(=O)OC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C13H19N3O2S/c1-18-13(17)16-5-10-2-3-12(16)7-15(4-10)6-11-8-19-9-14-11/h8-10,12H,2-7H2,1H3/t10-,12+/m0/s1
• InChIKey: OJVUPEMVLIRZKF-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC Traditional name: methyl (1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• Synonyms: methyl (1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32827348
• LogD (pH = 7.4): 0.8352826
• Log P: 0.9182985
• Molar Refractivity: 73.0532 cm^3
• Polarizability: 28.533707 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.23
• LOG S: -1.75
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3