N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxamide

• ChemBase ID: 825183
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: c1(c(sc(c1C)C)NC(=O)C(C)C)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1c(NC(=O)C(C)C)sc(c1C)C
• InChI: InChI=1S/C17H27N3O3S/c1-9(2)15(22)19-17-14(10(3)11(4)24-17)16(23)18-12-6-13(8-21)20(5)7-12/h9,12-13,21H,6-8H2,1-5H3,(H,18,23)(H,19,22)/t12-,13+/m1/s1
• InChIKey: DDAOTYNZYPKHGK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(isobutyrylamino)-4,5-dimethylthiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.420176
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4444356
• LogD (pH = 7.4): 2.1479654
• Log P: 2.6210263
• Molar Refractivity: 97.0089 cm^3
• Polarizability: 36.430824 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.53
• LOG S: -3.09
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5