3-[(2E)-2-methylpent-2-en-1-yl]-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 428196
• Molecular Formular: C15H28N2
• Molecular Mass: 236.39622
• Monoisotopic Mass: 236.22524891
• SMILES: N1(C/C(=C/CC)/C)CCC2(CC1)CCNCC2
• Canonical SMILES: CC/C=C(/CN1CCC2(CC1)CCNCC2)\C
• InChI: InChI=1S/C15H28N2/c1-3-4-14(2)13-17-11-7-15(8-12-17)5-9-16-10-6-15/h4,16H,3,5-13H2,1-2H3/b14-4+
• InChIKey: LEECOMZQUIUTMD-LNKIKWGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-2-methylpent-2-en-1-yl]-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-[(2E)-2-methylpent-2-en-1-yl]-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[(2E)-2-methylpent-2-en-1-yl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.1315565
• LogD (pH = 7.4): -2.058711
• Log P: 2.2934723
• Molar Refractivity: 76.1032 cm^3
• Polarizability: 29.763502 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.27
• LOG S: -2.71
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3