N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 636019
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CCc2ccccc2)C(=O)NCC)c(onc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)c1cnoc1C
• InChI: InChI=1S/C20H26N4O3/c1-3-21-20(26)18-11-16(23-19(25)17-12-22-27-14(17)2)13-24(18)10-9-15-7-5-4-6-8-15/h4-8,12,16,18H,3,9-11,13H2,1-2H3,(H,21,26)(H,23,25)/t16-,18+/m1/s1
• InChIKey: OWLPEKXHNXLEGL-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
• Synonyms: (4R)-N-ethyl-4-{[(5-methylisoxazol-4-yl)carbonyl]amino}-1-(2-phenylethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.336674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25448766
• LogD (pH = 7.4): 0.95971376
• Log P: 1.0551306
• Molar Refractivity: 103.8755 cm^3
• Polarizability: 39.032745 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -2.33
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7