3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase ID: 426320
• Molecular Formular: C22H23N3O2S2
• Molecular Mass: 425.56692
• Monoisotopic Mass: 425.12316899
• SMILES: n1c(scc1CNC(=O)CCC1(NC(=O)CC1)Cc1cscc1)c1ccccc1
• Canonical SMILES: O=C(NCc1csc(n1)c1ccccc1)CCC1(CCC(=O)N1)Cc1cscc1
• InChI: InChI=1S/C22H23N3O2S2/c26-19(23-13-18-15-29-21(24-18)17-4-2-1-3-5-17)6-9-22(10-7-20(27)25-22)12-16-8-11-28-14-16/h1-5,8,11,14-15H,6-7,9-10,12-13H2,(H,23,26)(H,25,27)
• InChIKey: VVHYRXXNEQLXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• Synonyms: 3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9593725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1072922
• LogD (pH = 7.4): 3.1074
• Log P: 3.1074016
• Molar Refractivity: 124.9494 cm^3
• Polarizability: 44.889175 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -4.06
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8