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

• ChemBase ID: 62384
• Molecular Formular: C17H27ClN2
• Molecular Mass: 294.86268
• Monoisotopic Mass: 294.18627655
• SMILES: Cl.N1([C@@H](C[C@H]2[C@H]1CCCCCN2)Cc1ccccc1)C
• Canonical SMILES: CN1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2.Cl
• InChI: InChI=1S/C17H26N2.ClH/c1-19-15(12-14-8-4-2-5-9-14)13-16-17(19)10-6-3-7-11-18-16;/h2,4-5,8-9,15-18H,3,6-7,10-13H2,1H3;1H/t15-,16+,17-;/m1./s1
• InChIKey: FFUNDYLHDCUESW-UNLWNTODSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605954
• PubChem SID: 162028123
• PubChem CID: 71298702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.916347
• LogD (pH = 7.4): 0.07929809
• Log P: 3.2015712
• Molar Refractivity: 80.7301 cm^3
• Polarizability: 32.166737 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