2-(3-methylbutyl)-8-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 484795
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c1(=O)n(CC(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)cccn1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)Cn2cccnc2=O)CCC1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-16(2)6-12-24-15-20(8-5-17(24)25)7-3-10-23(14-20)18(26)13-22-11-4-9-21-19(22)27/h4,9,11,16H,3,5-8,10,12-15H2,1-2H3
• InChIKey: HWCVQSCCQFAROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-8-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methylbutyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methylbutyl)-8-[(2-oxopyrimidin-1(2H)-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23176
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3470309
• LogD (pH = 7.4): 0.34703135
• Log P: 0.34703135
• Molar Refractivity: 103.106 cm^3
• Polarizability: 39.520123 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.19
• LOG S: -2.95
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5