2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methyl-6-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 865676
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H32N6O/c1-3-4-18-13-20(26-17(2)25-18)27-11-8-22(9-12-27)7-5-21(29)28(15-22)10-6-19-14-23-16-24-19/h13-14,16H,3-12,15H2,1-2H3,(H,23,24)
• InChIKey: ZCXUAXWVSICKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methyl-6-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methyl-6-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methyl-6-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33771244
• LogD (pH = 7.4): 2.3578713
• Log P: 2.5113556
• Molar Refractivity: 114.8149 cm^3
• Polarizability: 43.30529 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.74
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6