1-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 615608
• Molecular Formular: C20H30N4O4
• Molecular Mass: 390.4766
• Monoisotopic Mass: 390.22670546
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)Cn2ccc(=O)[nH]c2=O)CCC1=O)C
• InChI: InChI=1S/C20H30N4O4/c1-15(2)5-10-24-14-20(8-4-17(24)26)7-3-9-23(13-20)18(27)12-22-11-6-16(25)21-19(22)28/h6,11,15H,3-5,7-10,12-14H2,1-2H3,(H,21,25,28)
• InChIKey: BWLXQLGEYQIRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1381222
• LogD (pH = 7.4): 0.13621932
• Log P: 0.1381468
• Molar Refractivity: 103.9965 cm^3
• Polarizability: 40.03884 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.81
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5