2-(2-hydroxyethyl)-8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 848054
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2cnc([nH]c2=O)C)CCC1=O
• InChI: InChI=1S/C18H26N4O4/c1-13-19-10-14(17(26)20-13)9-16(25)21-6-2-4-18(11-21)5-3-15(24)22(12-18)7-8-23/h10,23H,2-9,11-12H2,1H3,(H,19,20,26)
• InChIKey: BYYCFHQPDYDNJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2351465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9985659
• LogD (pH = 7.4): -2.0040276
• Log P: -1.9984483
• Molar Refractivity: 94.8892 cm^3
• Polarizability: 36.509823 Å^3
• Polar Surface Area: 102.31 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: -0.99
• LOG S: -2.31
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 4