N-(3-ethylphenyl)-3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 722536
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC=C)CC1)Nc1cc(ccc1)CC
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)Nc2cccc(c2)CC)CCC1=O
• InChI: InChI=1S/C21H29N3O2/c1-3-12-24-16-21(9-8-19(24)25)10-13-23(14-11-21)20(26)22-18-7-5-6-17(4-2)15-18/h3,5-7,15H,1,4,8-14,16H2,2H3,(H,22,26)
• InChIKey: LGMIECUBGPMEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethylphenyl)-3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(3-ethylphenyl)-3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: 2-allyl-N-(3-ethylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.8985455
• Log P: 2.898546
• Molar Refractivity: 105.3581 cm^3
• Polarizability: 39.714222 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.420232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8985457

供应商提供(Chembridge)

• Log P: 2.93
• LOG S: -4.29
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1