8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 565824
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)C1Sc3c(C1)cccc3)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C18H21N3O3S/c1-2-21-17(24)19-16(23)18(21)7-9-20(10-8-18)15(22)14-11-12-5-3-4-6-13(12)25-14/h3-6,14H,2,7-11H2,1H3,(H,19,23,24)
• InChIKey: VESMOCKIOPQKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.453819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85540926
• LogD (pH = 7.4): 0.8550349
• Log P: 0.85541403
• Molar Refractivity: 95.9138 cm^3
• Polarizability: 36.944576 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.39
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2