6-oxo-N-(prop-2-en-1-yl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase ID: 679565
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(C(=O)NCC=C)CC1
• Canonical SMILES: C=CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-4-12-23-21(27)25-14-11-22(16-25)10-5-13-24(20(22)26)15-18-6-8-19(9-7-18)17(2)3/h4,6-9,17H,1,5,10-16H2,2-3H3,(H,23,27)
• InChIKey: OAGZHZONWMKQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-(prop-2-en-1-yl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• Synonyms: N-allyl-7-(4-isopropylbenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.208919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.959835
• LogD (pH = 7.4): 2.9598355
• Log P: 2.9598355
• Molar Refractivity: 108.4117 cm^3
• Polarizability: 41.564857 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.37
• LOG S: -5.51
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4