5-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 776355
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCCC1=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H22N4O4/c21-13-2-1-5-20(13)10-11-3-6-19(7-4-11)14(22)8-12-9-17-16(24)18-15(12)23/h9,11H,1-8,10H2,(H2,17,18,23,24)
• InChIKey: AOXHGVXWNXWRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(2-oxo-2-{4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}ethyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7537289
• LogD (pH = 7.4): -1.755981
• Log P: -1.7536999
• Molar Refractivity: 85.644 cm^3
• Polarizability: 32.72327 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.54
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 4