N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 759260
• Molecular Formular: C17H22N6O4
• Molecular Mass: 374.39438
• Monoisotopic Mass: 374.17025321
• SMILES: N1(C(=O)Cc2nonc2C)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2c[nH]cc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1nonc1C)NC(=O)c1cc[nH]c1
• InChI: InChI=1S/C17H22N6O4/c1-3-19-17(26)14-6-12(20-16(25)11-4-5-18-8-11)9-23(14)15(24)7-13-10(2)21-27-22-13/h4-5,8,12,14,18H,3,6-7,9H2,1-2H3,(H,19,26)(H,20,25)/t12-,14+/m1/s1
• InChIKey: FCABNPUERDQKBN-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• Synonyms: (4R)-N-ethyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-[(1H-pyrrol-3-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.686945
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2749265
• LogD (pH = 7.4): -1.2749267
• Log P: -1.2749264
• Molar Refractivity: 96.2582 cm^3
• Polarizability: 35.77477 Å^3
• Polar Surface Area: 133.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.75
• LOG S: -1.75
• Polar Surface Area: 133.22 Å^2
• Rotatable Bonds: 6