4-[(2,5-dimethylthiophen-3-yl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 583558
• Molecular Formular: C16H25N3O3S2
• Molecular Mass: 371.518
• Monoisotopic Mass: 371.13373368
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C16H25N3O3S2/c1-12-10-14(13(2)23-12)24(21,22)19-9-8-18(3)16(11-19)5-4-15(20)17-7-6-16/h10H,4-9,11H2,1-3H3,(H,17,20)
• InChIKey: AEVLZWAZIRZDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,5-dimethylthiophen-3-yl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(2,5-dimethylthiophen-3-ylsulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(2,5-dimethyl-3-thienyl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2827967
• LogD (pH = 7.4): 1.089235
• Log P: 1.2382731
• Molar Refractivity: 95.9919 cm^3
• Polarizability: 37.559082 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.18
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1