(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-amine

• ChemBase ID: 309097
• Molecular Formular: C8H17N3
• Molecular Mass: 155.24068
• Monoisotopic Mass: 155.14224756
• SMILES: N12[C@@H](C[C@@H](C1)N)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)N
• InChI: InChI=1S/C8H17N3/c1-10-2-3-11-5-7(9)4-8(11)6-10/h7-8H,2-6,9H2,1H3/t7-,8-/m0/s1
• InChIKey: RZFDXKLRTYUZMG-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-amine
• IUPAC Traditional name: (7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-amine
• Synonyms: (7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-amine

Database IDs

• MDL Number: MFCD18447652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -7.16028
• LogD (pH = 7.4): -5.0996175
• Log P: -0.75172585
• Molar Refractivity: 46.2248 cm^3
• Polarizability: 18.59535 Å^3
• Polar Surface Area: 32.5 Å^2