9-[2-(3-methylphenyl)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 605519
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(ccc1)C)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)Cc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C21H28N2O2/c1-3-11-23-16-21(8-7-19(23)24)9-12-22(13-10-21)20(25)15-18-6-4-5-17(2)14-18/h3-6,14H,1,7-13,15-16H2,2H3
• InChIKey: HOAABDDNPGIVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(3-methylphenyl)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(3-methylphenyl)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-[(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3806179
• LogD (pH = 7.4): 2.380618
• Log P: 2.380618
• Molar Refractivity: 100.3472 cm^3
• Polarizability: 38.591484 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.93
• LOG S: -4.18
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4