(3E)-1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}pent-3-en-1-one

• ChemBase ID: 858184
• Molecular Formular: C16H28N2O
• Molecular Mass: 264.40632
• Monoisotopic Mass: 264.22016353
• SMILES: N1(C(=O)C/C=C/C)CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: C/C=C/CC(=O)N1CCCC2(CC1)CCN(CC2)C
• InChI: InChI=1S/C16H28N2O/c1-3-4-6-15(19)18-11-5-7-16(10-14-18)8-12-17(2)13-9-16/h3-4H,5-14H2,1-2H3/b4-3+
• InChIKey: RPGDODXEILQQGH-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}pent-3-en-1-one
• IUPAC Traditional name: (3E)-1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}pent-3-en-1-one
• Synonyms: 3-methyl-9-[(3E)-pent-3-enoyl]-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6904265
• LogD (pH = 7.4): -0.784307
• Log P: 1.76992
• Molar Refractivity: 81.4964 cm^3
• Polarizability: 31.242338 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.66
• LOG S: -3.4
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2