(2S,4S)-N-ethyl-4-(4-fluoro-3-methoxybenzamido)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 669018
• Molecular Formular: C20H28FN3O3
• Molecular Mass: 377.4530232
• Monoisotopic Mass: 377.21146999
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c(cc2)F)OC)C1)C/C(=C/C)/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C(=C/C)/C)NC(=O)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C20H28FN3O3/c1-5-13(3)11-24-12-15(10-17(24)20(26)22-6-2)23-19(25)14-7-8-16(21)18(9-14)27-4/h5,7-9,15,17H,6,10-12H2,1-4H3,(H,22,26)(H,23,25)/b13-5+/t15-,17-/m0/s1
• InChIKey: PMIOUIAAMWPURF-VZYIEBAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(4-fluoro-3-methoxybenzamido)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(4-fluoro-3-methoxybenzamido)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-[(2E)-2-methylbut-2-en-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.329714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50662935
• LogD (pH = 7.4): 1.7270852
• Log P: 1.8241663
• Molar Refractivity: 103.714 cm^3
• Polarizability: 39.228508 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.81
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7