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

• ChemBase ID: 714561
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)CCn2ccc(=O)[nH]c2=O)CCC1=O
• InChI: InChI=1S/C18H26N4O4/c1-2-20-12-18(8-4-15(20)24)7-3-9-22(13-18)16(25)6-11-21-10-5-14(23)19-17(21)26/h5,10H,2-4,6-9,11-13H2,1H3,(H,19,23,26)
• InChIKey: XRGGQDNFKSMTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.8808119
• Log P: -0.8789506
• Molar Refractivity: 95.0223 cm^3
• Polarizability: 36.378063 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8789746

供应商提供(Chembridge)

• Log P: -0.52
• LOG S: -2.71
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1