(2R,3aS,9aR)-2-benzyl-4-methyl-decahydro-1H-pyrrolo[3,2-b]azocine

• ChemBase ID: 62034
• Molecular Formular: C17H26N2
• Molecular Mass: 258.40174
• Monoisotopic Mass: 258.20959884
• SMILES: N1[C@H]2[C@@H](N(C)CCCCC2)C[C@H]1Cc1ccccc1
• Canonical SMILES: CN1CCCCC[C@@H]2[C@@H]1C[C@H](N2)Cc1ccccc1
• InChI: InChI=1S/C17H26N2/c1-19-11-7-3-6-10-16-17(19)13-15(18-16)12-14-8-4-2-5-9-14/h2,4-5,8-9,15-18H,3,6-7,10-13H2,1H3/t15-,16-,17+/m1/s1
• InChIKey: RBPWJGKAFDHQIB-ZACQAIPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3aS,9aR)-2-benzyl-4-methyl-decahydro-1H-pyrrolo[3,2-b]azocine
• IUPAC Traditional name: (2R,3aS,9aR)-2-benzyl-4-methyl-decahydropyrrolo[3,2-b]azocine
• Synonyms: (2R,3AS,9aR)-2-Benzyl-4-methyl-decahydro-1,4-diaza-cyclopentacyclooctene

Database IDs

• MDL Number: MFCD19691650
• PubChem SID: 162027773
• PubChem CID: 71298547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8520063
• LogD (pH = 7.4): -0.1162195
• Log P: 3.2015712
• Molar Refractivity: 80.7301 cm^3
• Polarizability: 32.166748 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false