N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 687360
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: C(=O)(NC(C(=O)N[C@@H]1C[C@H](N(C1)C)CO)(C)C)c1sccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C15H23N3O3S/c1-15(2,17-13(20)12-5-4-6-22-12)14(21)16-10-7-11(9-19)18(3)8-10/h4-6,10-11,19H,7-9H2,1-3H3,(H,16,21)(H,17,20)/t10-,11+/m1/s1
• InChIKey: XBQUFDSWJGBTDW-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170015
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1010725
• LogD (pH = 7.4): -0.36630312
• Log P: 0.19320188
• Molar Refractivity: 85.4819 cm^3
• Polarizability: 32.934067 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: 0.51
• LOG S: -2.0
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5