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

• ChemBase ID: 851688
• Molecular Formular: C16H22N4O5S
• Molecular Mass: 382.43468
• Monoisotopic Mass: 382.13109082
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)CC1CC1
• InChI: InChI=1S/C16H22N4O5S/c21-13-12(8-17-15(23)18-13)26(24,25)20-7-5-16(10-20)4-1-6-19(14(16)22)9-11-2-3-11/h8,11H,1-7,9-10H2,(H2,17,18,21,23)
• InChIKey: MZWGZGWFMHDBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-ylsulfonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[7-(cyclopropylmethyl)-6-oxo-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): -1.0127572
• LogD (pH = 7.4): -1.0186083
• Log P: -1.0126808
• Molar Refractivity: 92.462 cm^3
• Polarizability: 36.17581 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: -0.86
• LOG S: -3.62
• Polar Surface Area: 123.41 Å^2
• Rotatable Bonds: 3