1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octane

• ChemBase ID: 849531
• Molecular Formular: C25H27N5O2S2
• Molecular Mass: 493.64418
• Monoisotopic Mass: 493.16061713
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCC2(C(C(=O)N3CCN(c4ncccc4)CC3)C2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1csc(n1)c1cccs1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H27N5O2S2/c31-23(30-13-11-28(12-14-30)21-5-1-2-8-26-21)18-16-25(18)6-9-29(10-7-25)24(32)19-17-34-22(27-19)20-4-3-15-33-20/h1-5,8,15,17-18H,6-7,9-14,16H2
• InChIKey: PKGXKQRVFCCBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octane
• IUPAC Traditional name: 1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octane
• Synonyms: 1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2026455
• LogD (pH = 7.4): 3.0277488
• Log P: 3.069685
• Molar Refractivity: 143.6819 cm^3
• Polarizability: 50.895576 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.07
• LOG S: -5.77
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4