N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 700619
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(cs1)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCc1scc(n1)C
• InChI: InChI=1S/C17H20N4O2S/c1-12-11-24-15(20-12)5-7-19-17(23)13-8-16(22)21(9-13)10-14-4-2-3-6-18-14/h2-4,6,11,13H,5,7-10H2,1H3,(H,19,23)
• InChIKey: ZSOGVONCXLWHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16543657
• LogD (pH = 7.4): -0.14769118
• Log P: -0.14745997
• Molar Refractivity: 90.3318 cm^3
• Polarizability: 35.01759 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -1.76
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6