1-{3,9-diazaspiro[5.5]undecan-3-yl}but-3-en-1-one

• ChemBase ID: 578813
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: N1(C(=O)CC=C)CCC2(CC1)CCNCC2
• Canonical SMILES: C=CCC(=O)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C13H22N2O/c1-2-3-12(16)15-10-6-13(7-11-15)4-8-14-9-5-13/h2,14H,1,3-11H2
• InChIKey: SLATUMNMMFBXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,9-diazaspiro[5.5]undecan-3-yl}but-3-en-1-one
• IUPAC Traditional name: 1-{3,9-diazaspiro[5.5]undecan-3-yl}but-3-en-1-one
• Synonyms: 3-but-3-enoyl-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6752753
• LogD (pH = 7.4): -2.2020772
• Log P: 0.5556684
• Molar Refractivity: 65.9272 cm^3
• Polarizability: 25.710426 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.18
• LOG S: -1.83
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2