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

• ChemBase ID: 700005
• Molecular Formular: C16H25N3O3S2
• Molecular Mass: 371.518
• Monoisotopic Mass: 371.13373368
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C16H25N3O3S2/c1-3-13-4-5-15(23-13)24(21,22)19-11-10-18(2)16(12-19)7-6-14(20)17-9-8-16/h4-5H,3,6-12H2,1-2H3,(H,17,20)
• InChIKey: SUDBYHGRZPCDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6940975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.038256984
• LogD (pH = 7.4): 1.1209556
• Log P: 1.202977
• Molar Refractivity: 94.6195 cm^3
• Polarizability: 37.643177 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: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.17
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2