9-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 528821
• Molecular Formular: C14H20N4O2S2
• Molecular Mass: 340.4642
• Monoisotopic Mass: 340.1027679
• SMILES: c1(nc(cs1)C)SCC(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)CSc1scc(n1)C
• InChI: InChI=1S/C14H20N4O2S2/c1-10-8-21-13(17-10)22-9-11(19)18-6-2-14(3-7-18)12(20)15-4-5-16-14/h8,16H,2-7,9H2,1H3,(H,15,20)
• InChIKey: DXKBNZLGYBCEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.637497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.21392
• LogD (pH = 7.4): -0.73257184
• Log P: -0.521968
• Molar Refractivity: 86.9686 cm^3
• Polarizability: 33.913074 Å^3
• Polar Surface Area: 74.33 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: 0.59
• LOG S: -2.19
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3