5-{2-oxo-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 794449
• Molecular Formular: C20H28N4O5
• Molecular Mass: 404.46012
• Monoisotopic Mass: 404.20597002
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H28N4O5/c25-16-3-4-20(13-24(16)12-15-2-1-9-29-15)5-7-23(8-6-20)17(26)10-14-11-21-19(28)22-18(14)27/h11,15H,1-10,12-13H2,(H2,21,22,27,28)
• InChIKey: IWZBGTGYSUXYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-oxo-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-oxo-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-oxo-2-[3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3919008
• LogD (pH = 7.4): -1.3941528
• Log P: -1.3918717
• Molar Refractivity: 103.6252 cm^3
• Polarizability: 40.05889 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.42
• LOG S: -3.1
• Polar Surface Area: 115.57 Å^2
• Rotatable Bonds: 4