2-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(2-phenylethyl)acetamide

• ChemBase ID: 695951
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)NCCc1ccccc1)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)CC(=O)NCCc2ccccc2)CCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-2-14-25-18-22(10-8-21(25)27)11-15-24(16-12-22)17-20(26)23-13-9-19-6-4-3-5-7-19/h2-7H,1,8-18H2,(H,23,26)
• InChIKey: KKLTTYFTABZXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-(2-phenylethyl)acetamide
• Synonyms: 2-(2-allyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-N-(2-phenylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.682534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4475492
• LogD (pH = 7.4): 1.2517273
• Log P: 1.7138137
• Molar Refractivity: 108.484 cm^3
• Polarizability: 42.03966 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.37
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7