N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 715487
• Molecular Formular: C19H21FN4O3
• Molecular Mass: 372.3934432
• Monoisotopic Mass: 372.15976877
• SMILES: N1(C(=O)c2ccc(cc2)F)[C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)F)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C19H21FN4O3/c1-2-21-18(26)16-10-14(23-17(25)15-4-3-9-22-15)11-24(16)19(27)12-5-7-13(20)8-6-12/h3-9,14,16,22H,2,10-11H2,1H3,(H,21,26)(H,23,25)/t14-,16-/m0/s1
• InChIKey: GGCVAHLPAFIAGL-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.71356
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.70154536
• LogD (pH = 7.4): 0.7015453
• Log P: 0.70154554
• Molar Refractivity: 97.7106 cm^3
• Polarizability: 36.42593 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.03
• LOG S: -3.2
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5