1-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane dihydrochloride

• ChemBase ID: 246918
• Molecular Formular: C13H25Cl2N3O
• Molecular Mass: 310.2631
• Monoisotopic Mass: 309.1374678
• SMILES: C1(C2(C1)CCNCC2)C(=O)N1CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CC21CCNCC2.Cl.Cl
• InChI: InChI=1S/C13H23N3O.2ClH/c1-15-6-8-16(9-7-15)12(17)11-10-13(11)2-4-14-5-3-13;;/h11,14H,2-10H2,1H3;2*1H
• InChIKey: NPIIQWRNFWBWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane dihydrochloride
• IUPAC Traditional name: 1-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane dihydrochloride
• Synonyms: 1-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane dihydrochloride

Database IDs

• PubChem SID: 164302828
• PubChem CID: 71758112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.1742797
• LogD (pH = 7.4): -3.170591
• Log P: -0.50889844
• Molar Refractivity: 67.9625 cm^3
• Polarizability: 26.747885 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -0.096

Product Information

• Purity: 95%