(2S)-1-[(8aR)-octahydropyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine

• ChemBase ID: 6234
• Molecular Formular: C13H27N3
• Molecular Mass: 225.37358
• Monoisotopic Mass: 225.22049788
• SMILES: N1(CCCN2CCC[C@@H]12)C[C@H](CC(C)C)N
• Canonical SMILES: CC(C[C@@H](CN1CCCN2[C@H]1CCC2)N)C
• InChI: InChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1
• InChIKey: SOQLOPQBSFMPNJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(8aR)-octahydropyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine
• IUPAC Traditional name: (2S)-1-[(8aR)-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine
• Synonyms: N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE

Database IDs

• PubChem SID: 160969659; 99445100
• PubChem CID: 5289474

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3496284
• LogD (pH = 7.4): -1.7513667
• Log P: 1.4739243
• Molar Refractivity: 69.3348 cm^3
• Polarizability: 27.824001 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.4
• LOG S: -1.21
• Solubility (Water): 1.38e+01 g/l

DETAILS

DrugBank - DB08629

Drug information: experimental