5-({6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 629000
• Molecular Formular: C15H22N4O5S
• Molecular Mass: 370.42398
• Monoisotopic Mass: 370.13109082
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H22N4O5S/c1-2-6-18-7-3-4-15(13(18)21)5-8-19(10-15)25(23,24)11-9-16-14(22)17-12(11)20/h9H,2-8,10H2,1H3,(H2,16,17,20,22)
• InChIKey: VHIXMJVDEHRPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-ylsulfonyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)sulfonyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.256895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9140035
• LogD (pH = 7.4): -0.91985524
• Log P: -0.91392773
• Molar Refractivity: 89.7926 cm^3
• Polarizability: 35.059933 Å^3
• Polar Surface Area: 115.89 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: -0.7
• LOG S: -3.66
• Polar Surface Area: 123.41 Å^2
• Rotatable Bonds: 3