1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 331547
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H23N3O5/c20-12-2-1-11-24-16(12)5-9-18(10-6-16)14(22)4-8-19-7-3-13(21)17-15(19)23/h3,7,12,20H,1-2,4-6,8-11H2,(H,17,21,23)
• InChIKey: GJSHJNYIMWMVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-[3-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-3-oxopropyl]-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6158156
• LogD (pH = 7.4): -1.6176535
• Log P: -1.615792
• Molar Refractivity: 85.1342 cm^3
• Polarizability: 32.843136 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.2
• LOG S: -1.95
• Polar Surface Area: 104.63 Å^2
• Rotatable Bonds: 3