2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}ethan-1-one

• ChemBase ID: 474082
• Molecular Formular: C16H21N5OS2
• Molecular Mass: 363.50084
• Monoisotopic Mass: 363.11875232
• SMILES: c12C3(N(C(=O)CSc4sc(nn4)C)CCc1nc[nH]2)CCCCC3
• Canonical SMILES: O=C(N1CCc2c(C31CCCCC3)[nH]cn2)CSc1nnc(s1)C
• InChI: InChI=1S/C16H21N5OS2/c1-11-19-20-15(24-11)23-9-13(22)21-8-5-12-14(18-10-17-12)16(21)6-3-2-4-7-16/h10H,2-9H2,1H3,(H,17,18)
• InChIKey: SJNXMRFJYFZEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}ethan-1-one
• IUPAC Traditional name: 1-{6',7'-dihydro-3'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• Synonyms: 5'-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.151049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7270406
• LogD (pH = 7.4): 1.2890097
• Log P: 1.3096381
• Molar Refractivity: 96.9904 cm^3
• Polarizability: 36.708263 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -2.67
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3