N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 364856
• Molecular Formular: C13H20N4O2S
• Molecular Mass: 296.3885
• Monoisotopic Mass: 296.1306969
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C(=O)C)C2)C(C)C)c(nns1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1snnc1C)C(=O)C)C
• InChI: InChI=1S/C13H20N4O2S/c1-7(2)10-5-17(9(4)18)6-11(10)14-13(19)12-8(3)15-16-20-12/h7,10-11H,5-6H2,1-4H3,(H,14,19)/t10-,11+/m1/s1
• InChIKey: IIRYMEXGMNFRQX-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.618388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30475822
• LogD (pH = 7.4): 0.3045288
• Log P: 0.30476144
• Molar Refractivity: 77.1296 cm^3
• Polarizability: 29.023775 Å^3
• Polar Surface Area: 75.19 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: 0.87
• LOG S: -2.1
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3