2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 488715
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H20N4O2S/c1-9(2)14-17-15(21-18-14)12-5-4-6-19(12)13(20)7-11-8-22-10(3)16-11/h8-9,12H,4-7H2,1-3H3/t12-/m0/s1
• InChIKey: MZCCBDAJPCYMGE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 3-isopropyl-5-{(2S)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4365368
• LogD (pH = 7.4): 2.4378886
• Log P: 2.437906
• Molar Refractivity: 83.9261 cm^3
• Polarizability: 31.623932 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.82
• LOG S: -2.24
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4