2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 640454
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)c1scc3c1CCCC3)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)C(=O)c1scc2c1CCCC2)C
• InChI: InChI=1S/C18H24N4O2S/c1-21(2)17-19-16(24)18(20-17)7-9-22(10-8-18)15(23)14-13-6-4-3-5-12(13)11-25-14/h11H,3-10H2,1-2H3,(H,19,20,24)
• InChIKey: DZDIZAJEQQHIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5194145
• LogD (pH = 7.4): 1.8538489
• Log P: 1.8603508
• Molar Refractivity: 98.0993 cm^3
• Polarizability: 36.547993 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.61
• LOG S: -2.35
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 2