8-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 643547
• Molecular Formular: C22H30N6O2
• Molecular Mass: 410.5126
• Monoisotopic Mass: 410.24302423
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nc[nH]1)C)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cnc1C)Cc1ccccn1)C
• InChI: InChI=1S/C22H30N6O2/c1-16(2)12-28-21(30)27(13-18-6-4-5-9-23-18)20(29)22(28)7-10-26(11-8-22)14-19-17(3)24-15-25-19/h4-6,9,15-16H,7-8,10-14H2,1-3H3,(H,24,25)
• InChIKey: VNGCPQOUJMAMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(5-methyl-3H-imidazol-4-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-isobutyl-8-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7952982
• LogD (pH = 7.4): 0.0977333
• Log P: 0.7420351
• Molar Refractivity: 114.0445 cm^3
• Polarizability: 44.036335 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -3.54
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 5