2-(2-methylpropyl)-8-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 493233
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cn1c(=O)nccc1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-14(2)11-22-13-18(10-15(22)23)4-8-20(9-5-18)16(24)12-21-7-3-6-19-17(21)25/h3,6-7,14H,4-5,8-13H2,1-2H3
• InChIKey: WVLQYASRFZXISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-8-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-isobutyl-8-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237322
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.62006056
• LogD (pH = 7.4): -0.6200597
• Log P: -0.6200597
• Molar Refractivity: 93.981 cm^3
• Polarizability: 35.851376 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.31
• LOG S: -3.3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4