5-({3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 717030
• Molecular Formular: C16H24N4O5S
• Molecular Mass: 384.45056
• Monoisotopic Mass: 384.14674089
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N4O5S/c21-14(19-7-1-2-8-19)6-5-12-4-3-9-20(11-12)26(24,25)13-10-17-16(23)18-15(13)22/h10,12H,1-9,11H2,(H2,17,18,22,23)
• InChIKey: NSUJSOIJHVPDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-ylsulfonyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[3-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]sulfonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.256903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91480106
• LogD (pH = 7.4): -0.92065305
• Log P: -0.9147256
• Molar Refractivity: 94.5447 cm^3
• Polarizability: 36.881508 Å^3
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: -3.71
• Polar Surface Area: 123.41 Å^2
• Rotatable Bonds: 4