8-[2-(thiophen-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 498513
• Molecular Formular: C15H20N2O3S
• Molecular Mass: 308.3959
• Monoisotopic Mass: 308.11946351
• SMILES: N1(C(=O)Cc2cscc2)CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)Cc1cscc1
• InChI: InChI=1S/C15H20N2O3S/c18-13(7-11-1-6-21-9-11)17-4-2-15(3-5-17)8-12(14(19)20)16-10-15/h1,6,9,12,16H,2-5,7-8,10H2,(H,19,20)
• InChIKey: XCJCODAPGVKKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(thiophen-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[2-(thiophen-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(3-thienylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.719276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7409235
• LogD (pH = 7.4): -1.7409492
• Log P: -1.740885
• Molar Refractivity: 79.5578 cm^3
• Polarizability: 31.07938 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -4.01
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3