9-{1-[(4-methylphenyl)amino]cyclohexanecarbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 645190
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C(=O)(C1(Nc2ccc(cc2)C)CCCCC1)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCCC1)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C22H32N4O2/c1-17-5-7-18(8-6-17)25-22(9-3-2-4-10-22)20(28)26-15-11-21(12-16-26)19(27)23-13-14-24-21/h5-8,24-25H,2-4,9-16H2,1H3,(H,23,27)
• InChIKey: DBFUIWWISWCAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{1-[(4-methylphenyl)amino]cyclohexanecarbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-{1-[(4-methylphenyl)amino]cyclohexanecarbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-({1-[(4-methylphenyl)amino]cyclohexyl}carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107639
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.007719721
• LogD (pH = 7.4): 1.489798
• Log P: 1.700353
• Molar Refractivity: 111.0779 cm^3
• Polarizability: 42.613834 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.69
• LOG S: -3.45
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 3