2-methoxy-N-[(3R,4S)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 584274
• Molecular Formular: C16H28N4O2S
• Molecular Mass: 340.48412
• Monoisotopic Mass: 340.19329716
• SMILES: c1(c(nns1)C(C)C)CN1C[C@H](NC(=O)COC)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)COC)Cc1snnc1C(C)C
• InChI: InChI=1S/C16H28N4O2S/c1-5-6-12-7-20(8-13(12)17-15(21)10-22-4)9-14-16(11(2)3)18-19-23-14/h11-13H,5-10H2,1-4H3,(H,17,21)/t12-,13-/m0/s1
• InChIKey: HENAXWVKYXKHNO-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(3R,4S)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]-2-methoxyacetamide
• Synonyms: N-{(3R*,4S*)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-propyl-3-pyrrolidinyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19818774
• LogD (pH = 7.4): 1.8293945
• Log P: 2.1751158
• Molar Refractivity: 92.5077 cm^3
• Polarizability: 35.686184 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.35
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8