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

• ChemBase ID: 412406
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)Cn2ccc(=O)[nH]c2=O)CCC1=O
• InChI: InChI=1S/C19H28N4O4/c1-2-3-9-22-13-19(8-5-16(22)25)7-4-10-23(14-19)17(26)12-21-11-6-15(24)20-18(21)27/h6,11H,2-5,7-10,12-14H2,1H3,(H,20,24,27)
• InChIKey: AYNNEELLQOSDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{8-butyl-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-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-[2-(8-butyl-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): -0.14889689
• LogD (pH = 7.4): -0.15079978
• Log P: -0.14887229
• Molar Refractivity: 99.4479 cm^3
• Polarizability: 38.20779 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: 0.55
• LOG S: -2.41
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5