2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 405574
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(ncc1)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1ccnc(n1)C
• InChI: InChI=1S/C19H26N6O/c1-15-21-8-4-17(23-15)24-9-2-6-19(12-24)7-3-18(26)25(13-19)10-5-16-11-20-14-22-16/h4,8,11,14H,2-3,5-7,9-10,12-13H2,1H3,(H,20,22)
• InChIKey: UDMWYEPAFSFPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3346215
• LogD (pH = 7.4): 1.2991986
• Log P: 1.3873583
• Molar Refractivity: 100.8415 cm^3
• Polarizability: 37.866756 Å^3
• Polar Surface Area: 78.01 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: 0.48
• LOG S: -2.19
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4