2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 693116
• Molecular Formular: C15H18N4O2S2
• Molecular Mass: 350.45902
• Monoisotopic Mass: 350.08711784
• SMILES: s1c(nnc1N)SCC(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)CSc1nnc(s1)N
• InChI: InChI=1S/C15H18N4O2S2/c1-10-4-2-3-5-11(10)15(21)6-7-19(9-15)12(20)8-22-14-18-17-13(16)23-14/h2-5,21H,6-9H2,1H3,(H2,16,17)
• InChIKey: SRLCCKZVODYROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-(2-methylphenyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.595087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1429034
• LogD (pH = 7.4): 1.1429048
• Log P: 1.1429051
• Molar Refractivity: 94.0452 cm^3
• Polarizability: 35.015427 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.54
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4