6-(aminomethyl)-3-methyl-1,3-diazaspiro[4.4]nonane-2,4-dione hydrochloride

• ChemBase ID: 286217
• Molecular Formular: C9H16ClN3O2
• Molecular Mass: 233.69524
• Monoisotopic Mass: 233.09310445
• SMILES: N1(C(=O)NC2(C1=O)C(CN)CCC2)C.Cl
• Canonical SMILES: NCC1CCCC21NC(=O)N(C2=O)C.Cl
• InChI: InChI=1S/C9H15N3O2.ClH/c1-12-7(13)9(11-8(12)14)4-2-3-6(9)5-10;/h6H,2-5,10H2,1H3,(H,11,14);1H
• InChIKey: JDQDOXTZLVKNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-3-methyl-1,3-diazaspiro[4.4]nonane-2,4-dione hydrochloride
• IUPAC Traditional name: 6-(aminomethyl)-3-methyl-1,3-diazaspiro[4.4]nonane-2,4-dione hydrochloride
• Synonyms: 6-(aminomethyl)-3-methyl-1,3-diazaspiro[4.4]nonane-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD21602743
• PubChem SID: 180671748
• PubChem CID: 72121735

CALCULATED PROPERTIES

• Acid pKa: 11.646926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8008244
• LogD (pH = 7.4): -3.2809045
• Log P: -0.9397733
• Molar Refractivity: 50.3548 cm^3
• Polarizability: 19.84267 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.001

Product Information

• Purity: 95%