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

• ChemBase ID: 314535
• Molecular Formular: C17H25N3O5
• Molecular Mass: 351.3975
• Monoisotopic Mass: 351.17942092
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H25N3O5/c1-12-10-20(16(23)18-15(12)22)11-14(21)19-7-5-17(6-8-19)13(24-2)4-3-9-25-17/h10,13H,3-9,11H2,1-2H3,(H,18,22,23)
• InChIKey: LHRWZSBGGGECJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81414133
• LogD (pH = 7.4): -0.8152014
• Log P: -0.8141278
• Molar Refractivity: 89.5431 cm^3
• Polarizability: 34.737125 Å^3
• Polar Surface Area: 88.18 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: 0.08
• LOG S: -3.14
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 3