2-[2-(1H-imidazol-4-yl)ethyl]-9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 599575
• Molecular Formular: C18H24N6O2S
• Molecular Mass: 388.48716
• Monoisotopic Mass: 388.16814504
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)c(nns1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C18H24N6O2S/c1-13-16(27-22-21-13)17(26)23-8-5-18(6-9-23)4-2-15(25)24(11-18)7-3-14-10-19-12-20-14/h10,12H,2-9,11H2,1H3,(H,19,20)
• InChIKey: JBLGEGHRGCUUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8562044
• LogD (pH = 7.4): -0.119189344
• Log P: -0.06718349
• Molar Refractivity: 102.5101 cm^3
• Polarizability: 38.38844 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.52
• LOG S: -2.89
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4