2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 574234
• Molecular Formular: C16H24N4O2S2
• Molecular Mass: 368.51736
• Monoisotopic Mass: 368.13406803
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)CSc2sc(nn2)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C16H24N4O2S2/c1-3-7-19-8-4-5-16(14(19)22)6-9-20(11-16)13(21)10-23-15-18-17-12(2)24-15/h3-11H2,1-2H3
• InChIKey: HHQPDOVJCVUQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.748085
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8221191
• LogD (pH = 7.4): 0.82212204
• Log P: 0.8221221
• Molar Refractivity: 97.7954 cm^3
• Polarizability: 37.056904 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.74
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5