8-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 573987
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N4O2S/c22-14-8-17(11-19-14)3-6-21(7-4-17)16(23)13-10-24-15(20-13)12-2-1-5-18-9-12/h1-2,5,9-10H,3-4,6-8,11H2,(H,19,22)
• InChIKey: XLVQITTUYWZLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[2-(3-pyridinyl)-1,3-thiazol-4-yl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.958933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3275309
• LogD (pH = 7.4): 0.33912733
• Log P: 0.33927777
• Molar Refractivity: 100.3753 cm^3
• Polarizability: 34.853733 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.7
• LOG S: -2.41
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2