6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane

• ChemBase ID: 356958
• Molecular Formular: C26H32N4O2S2
• Molecular Mass: 496.68788
• Monoisotopic Mass: 496.19666828
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC2(C(C(=O)N3CCN(CC3)C/C=C/c3ccccc3)C2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H32N4O2S2/c1-33-25-27-22(19-34-25)24(32)29-12-9-26(10-13-29)18-21(26)23(31)30-16-14-28(15-17-30)11-5-8-20-6-3-2-4-7-20/h2-8,19,21H,9-18H2,1H3/b8-5+
• InChIKey: VENXUEKMPICWJZ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• IUPAC Traditional name: 6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• Synonyms: 6-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6043952
• LogD (pH = 7.4): 3.5949538
• Log P: 3.6467173
• Molar Refractivity: 140.1987 cm^3
• Polarizability: 53.470245 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -4.77
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5