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

• ChemBase ID: 702119
• Molecular Formular: C19H28N4O5
• Molecular Mass: 392.44942
• Monoisotopic Mass: 392.20597002
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)Cn2ccc(=O)[nH]c2=O)CCC1=O
• InChI: InChI=1S/C19H28N4O5/c1-28-12-2-8-23-14-19(5-3-16(23)25)6-10-21(11-7-19)17(26)13-22-9-4-15(24)20-18(22)27/h4,9H,2-3,5-8,10-14H2,1H3,(H,20,24,27)
• InChIKey: UAHZKIPBBQFWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746826
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6157191
• LogD (pH = 7.4): -1.617622
• Log P: -1.6156945
• Molar Refractivity: 101.6372 cm^3
• Polarizability: 38.942604 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.95
• LOG S: -2.56
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 6