2-oxo-8-[3-(thiophen-3-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 395132
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)CCc1cscc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)CCc1cscc1)C(=O)O
• InChI: InChI=1S/C16H20N2O4S/c19-13-9-12(15(21)22)16(17-13)4-6-18(7-5-16)14(20)2-1-11-3-8-23-10-11/h3,8,10,12H,1-2,4-7,9H2,(H,17,19)(H,21,22)
• InChIKey: WAHKWWHYXCLFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-[3-(thiophen-3-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-8-[3-(thiophen-3-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 2-oxo-8-[3-(3-thienyl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.139424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3403149
• LogD (pH = 7.4): -3.0378838
• Log P: 0.03586229
• Molar Refractivity: 84.3844 cm^3
• Polarizability: 32.66536 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.08
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4