N-(2-methylpropyl)-5-oxo-1-(pyridin-4-ylmethyl)-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 318802
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: C1(C(=O)N(Cc2cscc2)CC(C)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: CC(CN(C(=O)C1CC(=O)N(C1)Cc1ccncc1)Cc1cscc1)C
• InChI: InChI=1S/C20H25N3O2S/c1-15(2)10-23(12-17-5-8-26-14-17)20(25)18-9-19(24)22(13-18)11-16-3-6-21-7-4-16/h3-8,14-15,18H,9-13H2,1-2H3
• InChIKey: VJBDAWLYZBJOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-5-oxo-1-(pyridin-4-ylmethyl)-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-5-oxo-1-(pyridin-4-ylmethyl)-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-isobutyl-5-oxo-1-(pyridin-4-ylmethyl)-N-(3-thienylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8095431
• LogD (pH = 7.4): 1.9175276
• Log P: 1.9191473
• Molar Refractivity: 102.7744 cm^3
• Polarizability: 39.620804 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -3.21
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 7