2-(2-hydroxyethyl)-9-[5-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 390926
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(c(C(C)C)cncn1)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2ncncc2C(C)C)CCC1=O
• InChI: InChI=1S/C18H28N4O2/c1-14(2)15-11-19-13-20-17(15)21-7-5-18(6-8-21)4-3-16(24)22(12-18)9-10-23/h11,13-14,23H,3-10,12H2,1-2H3
• InChIKey: KBXXODGLYKEHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-9-[5-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-9-(5-isopropylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-9-(5-isopropylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0617629
• LogD (pH = 7.4): 1.1897621
• Log P: 1.1916873
• Molar Refractivity: 95.1096 cm^3
• Polarizability: 35.761883 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.5
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4