(1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-bis(thiophen-2-yl)acetate

• ChemBase ID: 293542
• Molecular Formular: C18H19NO4S2
• Molecular Mass: 377.47776
• Monoisotopic Mass: 377.07555009
• SMILES: O=C(O[C@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@@H](N2C)C1)C(c1cccs1)(O)c1cccs1
• Canonical SMILES: CN1[C@@H]2C[C@@H](C[C@H]1[C@@H]1[C@H]2O1)OC(=O)C(c1cccs1)(c1cccs1)O
• InChI: InChI=1S/C18H19NO4S2/c1-19-11-8-10(9-12(19)16-15(11)23-16)22-17(20)18(21,13-4-2-6-24-13)14-5-3-7-25-14/h2-7,10-12,15-16,21H,8-9H2,1H3/t10-,11-,12+,15-,16+
• InChIKey: VPJFFOQGKSJBAY-FDAWXEHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 2-hydroxy-2,2-bis(thiophen-2-yl)acetate
• IUPAC Traditional name: (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 2-hydroxy-2,2-bis(thiophen-2-yl)acetate
• Synonyms: Scopine di(2-thienyl)glycolate

Database IDs

• CAS Number: 136310-64-0
• PubChem SID: 180679073
• PubChem CID: 29927228

CALCULATED PROPERTIES

• Acid pKa: 10.35137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94037557
• LogD (pH = 7.4): 2.271813
• Log P: 2.405053
• Molar Refractivity: 93.2684 cm^3
• Polarizability: 37.141212 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%