3-{[(3aS,4R,6aR)-2-(1,3-thiazol-4-ylmethyl)-octahydrocyclopenta[c]pyrrol-4-yl]oxy}-2-methylpyridine

• ChemBase ID: 62147
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: N1(C[C@H]2[C@H](Oc3c(nccc3)C)CC[C@H]2C1)Cc1ncsc1
• Canonical SMILES: Cc1ncccc1O[C@@H]1CC[C@@H]2[C@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C17H21N3OS/c1-12-16(3-2-6-18-12)21-17-5-4-13-7-20(9-15(13)17)8-14-10-22-11-19-14/h2-3,6,10-11,13,15,17H,4-5,7-9H2,1H3/t13-,15+,17+/m0/s1
• InChIKey: KBLFIVJVWWKJHI-YSVLISHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3aS,4R,6aR)-2-(1,3-thiazol-4-ylmethyl)-octahydrocyclopenta[c]pyrrol-4-yl]oxy}-2-methylpyridine
• IUPAC Traditional name: 3-{[(3aS,4R,6aR)-2-(1,3-thiazol-4-ylmethyl)-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]oxy}-2-methylpyridine
• Synonyms: (3AS,4R,6aR)-4-(2-Methyl-pyridin-3-yloxy)-2-thiazol-4-ylmethyl-octahydro-cyclopenta[c]pyrrole

Database IDs

• MDL Number: MFCD21605800
• PubChem SID: 162027886
• PubChem CID: 71298554

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.62199634
• LogD (pH = 7.4): 1.287524
• Log P: 1.6741807
• Molar Refractivity: 86.8351 cm^3
• Polarizability: 34.041756 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false