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

• ChemBase ID: 727246
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccccc3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C21H24N4O3/c26-18-6-7-21(14-25(18)13-16-4-2-1-3-5-16)8-10-24(11-9-21)20(28)17-12-22-15-23-19(17)27/h1-5,12,15H,6-11,13-14H2,(H,22,23,27)
• InChIKey: YVEHBXOYYPNLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1535015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27879453
• LogD (pH = 7.4): 0.2721649
• Log P: 0.2788864
• Molar Refractivity: 104.3238 cm^3
• Polarizability: 39.894768 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: -0.43
• LOG S: -2.92
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3