8-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 600979
• Molecular Formular: C20H31N5O3
• Molecular Mass: 389.49184
• Monoisotopic Mass: 389.24268988
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)N
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)Cc2cc(=O)[nH]c(n2)N)CCC1=O)C
• InChI: InChI=1S/C20H31N5O3/c1-14(2)5-9-25-13-20(7-4-17(25)27)6-3-8-24(12-20)18(28)11-15-10-16(26)23-19(21)22-15/h10,14H,3-9,11-13H2,1-2H3,(H3,21,22,23,26)
• InChIKey: UJUXBHACBHBIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[2-(2-amino-6-oxo-1H-pyrimidin-4-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.141174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.048503134
• LogD (pH = 7.4): 0.059401333
• Log P: 0.066576414
• Molar Refractivity: 107.0489 cm^3
• Polarizability: 40.670082 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -3.2
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 5