7-{[5-(pyridin-2-yl)thiophen-2-yl]sulfonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 644610
• Molecular Formular: C16H15N3O4S2
• Molecular Mass: 377.438
• Monoisotopic Mass: 377.05039798
• SMILES: S(=O)(=O)(c1sc(cc1)c1ncccc1)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)S(=O)(=O)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C16H15N3O4S2/c20-13-9-16(15(21)18-13)6-8-19(10-16)25(22,23)14-5-4-12(24-14)11-3-1-2-7-17-11/h1-5,7H,6,8-10H2,(H,18,20,21)
• InChIKey: UONKTLXXXFPDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[5-(pyridin-2-yl)thiophen-2-yl]sulfonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[5-(pyridin-2-yl)thiophen-2-ylsulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(5-pyridin-2-yl-2-thienyl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65339553
• LogD (pH = 7.4): 0.65412176
• Log P: 0.65497804
• Molar Refractivity: 89.8051 cm^3
• Polarizability: 37.13531 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.39
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 2