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

• ChemBase ID: 356957
• Molecular Formular: C14H22N4O2S
• Molecular Mass: 310.41508
• Monoisotopic Mass: 310.14634696
• SMILES: C1(C(=O)N(Cc2nccs2)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1nccs1)C)C
• InChI: InChI=1S/C14H22N4O2S/c1-16(2)5-6-18-9-11(8-13(18)19)14(20)17(3)10-12-15-4-7-21-12/h4,7,11H,5-6,8-10H2,1-3H3
• InChIKey: JNAZLTFYAWOJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.716664
• LogD (pH = 7.4): -1.9611589
• Log P: -0.8617949
• Molar Refractivity: 82.0232 cm^3
• Polarizability: 31.626638 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.34
• LOG S: -2.48
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6