2-{3-oxo-9-[3-(thiophen-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase ID: 369246
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1cscc1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)CCc2cscc2)CCC1=O
• InChI: InChI=1S/C18H24N2O4S/c21-15(2-1-14-4-10-25-12-14)19-8-6-18(7-9-19)5-3-16(22)20(13-18)11-17(23)24/h4,10,12H,1-3,5-9,11,13H2,(H,23,24)
• InChIKey: BFMASMIWQZEXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-9-[3-(thiophen-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC Traditional name: {3-oxo-9-[3-(thiophen-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• Synonyms: {3-oxo-9-[3-(3-thienyl)propanoyl]-2,9-diazaspiro[5.5]undec-2-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8032198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8601554
• LogD (pH = 7.4): -2.421965
• Log P: 0.8389409
• Molar Refractivity: 93.9347 cm^3
• Polarizability: 36.319572 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -3.11
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5