2-benzyl-9-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 658833
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C22H26N4O3/c1-16-23-13-18(20(28)24-16)21(29)25-11-9-22(10-12-25)8-7-19(27)26(15-22)14-17-5-3-2-4-6-17/h2-6,13H,7-12,14-15H2,1H3,(H,23,24,28)
• InChIKey: QDWKDKPLMHVWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.010827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32746324
• LogD (pH = 7.4): 0.31828466
• Log P: 0.3275851
• Molar Refractivity: 108.8143 cm^3
• Polarizability: 41.73179 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.54
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3