2-(3-methylbut-2-en-1-yl)-N-(2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 816885
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C(=O)(N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1)Nc1c(C)cccc1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)8-11-24-15-21(14-19(24)25)9-12-23(13-10-21)20(26)22-18-7-5-4-6-17(18)3/h4-8H,9-15H2,1-3H3,(H,22,26)
• InChIKey: FJLBZLDHNFDWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-2-en-1-yl)-N-(2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: 2-(3-methylbut-2-en-1-yl)-N-(2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• Synonyms: 2-(3-methyl-2-buten-1-yl)-N-(2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.609077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6394045
• LogD (pH = 7.4): 2.6394048
• Log P: 2.639405
• Molar Refractivity: 106.1116 cm^3
• Polarizability: 39.715584 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.24
• LOG S: -4.56
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3