5-(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: 529270
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)Cc2c[nH]c(=O)[nH]c2=O)CCC1=O
• InChI: InChI=1S/C19H28N4O4/c1-2-3-8-22-12-19(7-5-15(22)24)6-4-9-23(13-19)16(25)10-14-11-20-18(27)21-17(14)26/h11H,2-10,12-13H2,1H3,(H2,20,21,26,27)
• InChIKey: IFKUTWHHBGXXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(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: 5-(2-{8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[2-(8-butyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.29
• LOG S: -3.05
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 99.0901 cm^3
• Polarizability: 38.20779 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.673494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3306836
• LogD (pH = 7.4): -0.33293536
• Log P: -0.33065426