6-({3-oxo-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 602304
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CCC2(CN(C(=O)C2)C/C=C/c2ccccc2)CC1
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)CN(C(=O)C3)C/C=C/c2ccccc2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C22H26N4O3/c27-19-13-18(23-21(29)24-19)15-25-11-8-22(9-12-25)14-20(28)26(16-22)10-4-7-17-5-2-1-3-6-17/h1-7,13H,8-12,14-16H2,(H2,23,24,27,29)/b7-4+
• InChIKey: BFBFJCRGJYHBSU-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({3-oxo-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-({3-oxo-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-({3-oxo-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]dec-8-yl}methyl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.692969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2569016
• LogD (pH = 7.4): 0.39740673
• Log P: 0.78298175
• Molar Refractivity: 112.5512 cm^3
• Polarizability: 42.356037 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -4.06
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 5