N-[(3S,4R)-4-(propan-2-yl)-1-(thiophene-3-sulfonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 726215
• Molecular Formular: C13H20N2O3S2
• Molecular Mass: 316.4395
• Monoisotopic Mass: 316.09153451
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)c1ccsc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)S(=O)(=O)c1ccsc1
• InChI: InChI=1S/C13H20N2O3S2/c1-9(2)12-6-15(7-13(12)14-10(3)16)20(17,18)11-4-5-19-8-11/h4-5,8-9,12-13H,6-7H2,1-3H3,(H,14,16)/t12-,13+/m0/s1
• InChIKey: PMOFNKOBCOIQLT-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-(thiophene-3-sulfonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-(thiophene-3-sulfonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-isopropyl-1-(3-thienylsulfonyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.770422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9880466
• LogD (pH = 7.4): 0.98804665
• Log P: 0.98804665
• Molar Refractivity: 78.6413 cm^3
• Polarizability: 31.406834 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -2.74
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3