N-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 511185
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)N1C(c3nccs3)CCC1)c2)C1CC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C19H18N4O3S/c24-17-13-6-3-11(10-14(13)18(25)23(17)12-4-5-12)21-19(26)22-8-1-2-15(22)16-20-7-9-27-16/h3,6-7,9-10,12,15H,1-2,4-5,8H2,(H,21,26)
• InChIKey: RFSHIMFXIJYBIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.508612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.808202
• LogD (pH = 7.4): 1.8083614
• Log P: 1.8083667
• Molar Refractivity: 101.1901 cm^3
• Polarizability: 37.206833 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.57
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3