2-[(5-methylpyrazin-2-yl)methyl]-8-(pyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 746110
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncccn1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)c1ncccn1
• InChI: InChI=1S/C19H24N6O/c1-15-10-23-16(11-22-15)12-25-14-19(6-4-17(25)26)5-2-9-24(13-19)18-20-7-3-8-21-18/h3,7-8,10-11H,2,4-6,9,12-14H2,1H3
• InChIKey: GQEZEJHRVPNQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[(5-methyl-2-pyrazinyl)methyl]-8-(2-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3767499
• LogD (pH = 7.4): 0.37895823
• Log P: 0.37898645
• Molar Refractivity: 98.4731 cm^3
• Polarizability: 37.421635 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.01
• LOG S: -2.63
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3