8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 604518
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: C12(N=C(NC1=O)CCC(C)C)CCN(C(=O)Cc1nc(sc1)C)CC2
• Canonical SMILES: CC(CCC1=NC2(C(=O)N1)CCN(CC2)C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C18H26N4O2S/c1-12(2)4-5-15-20-17(24)18(21-15)6-8-22(9-7-18)16(23)10-14-11-25-13(3)19-14/h11-12H,4-10H2,1-3H3,(H,20,21,24)
• InChIKey: NUGQWRSPIHVJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2499535
• LogD (pH = 7.4): 1.2564896
• Log P: 1.2565742
• Molar Refractivity: 96.5651 cm^3
• Polarizability: 37.374344 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -2.41
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5