2-(2-hydroxyethyl)-9-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 343366
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)Cc2cnc([nH]c2=O)C)CCC1=O
• InChI: InChI=1S/C18H26N4O4/c1-13-19-11-14(17(26)20-13)10-16(25)21-6-4-18(5-7-21)3-2-15(24)22(12-18)8-9-23/h11,23H,2-10,12H2,1H3,(H,19,20,26)
• InChIKey: DUMNPDQWPITHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-9-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-9-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-9-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2351465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1544697
• LogD (pH = 7.4): -2.159935
• Log P: -2.1543558
• Molar Refractivity: 95.0432 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: -1.12
• LOG S: -2.2
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 4