(3E)-1-{8-ethyl-2,8-diazaspiro[5.5]undecan-2-yl}hex-3-en-1-one

• ChemBase ID: 463726
• Molecular Formular: C17H30N2O
• Molecular Mass: 278.4329
• Monoisotopic Mass: 278.23581359
• SMILES: N1(C(=O)C/C=C/CC)CC2(CN(CCC2)CC)CCC1
• Canonical SMILES: CC/C=C/CC(=O)N1CCCC2(C1)CCCN(C2)CC
• InChI: InChI=1S/C17H30N2O/c1-3-5-6-9-16(20)19-13-8-11-17(15-19)10-7-12-18(4-2)14-17/h5-6H,3-4,7-15H2,1-2H3/b6-5+
• InChIKey: BGEZZASLRQQOJO-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-{8-ethyl-2,8-diazaspiro[5.5]undecan-2-yl}hex-3-en-1-one
• IUPAC Traditional name: (3E)-1-{8-ethyl-2,8-diazaspiro[5.5]undecan-2-yl}hex-3-en-1-one
• Synonyms: 2-ethyl-8-[(3E)-hex-3-enoyl]-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8395073
• LogD (pH = 7.4): 0.66581196
• Log P: 2.4385428
• Molar Refractivity: 85.937 cm^3
• Polarizability: 33.08695 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.46
• LOG S: -4.19
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4