1-(3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 386806
• Molecular Formular: C16H22N4O5
• Molecular Mass: 350.36968
• Monoisotopic Mass: 350.15901982
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C16H22N4O5/c1-18-11-16(25-15(18)24)5-2-7-19(10-6-16)13(22)4-9-20-8-3-12(21)17-14(20)23/h3,8H,2,4-7,9-11H2,1H3,(H,17,21,23)
• InChIKey: IZKISTAODIEEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(3-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-[3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)-3-oxopropyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.133635
• LogD (pH = 7.4): -1.1354727
• Log P: -1.1336113
• Molar Refractivity: 87.1767 cm^3
• Polarizability: 33.468872 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.04
• LOG S: -2.18
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 3