(2S,4S)-4-cyclopropaneamido-N-ethyl-1-[2-(3-fluorophenoxy)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 463495
• Molecular Formular: C19H24FN3O4
• Molecular Mass: 377.4099632
• Monoisotopic Mass: 377.17508448
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2CC2)C1)C(=O)COc1cc(F)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)COc1cccc(c1)F)NC(=O)C1CC1
• InChI: InChI=1S/C19H24FN3O4/c1-2-21-19(26)16-9-14(22-18(25)12-6-7-12)10-23(16)17(24)11-27-15-5-3-4-13(20)8-15/h3-5,8,12,14,16H,2,6-7,9-11H2,1H3,(H,21,26)(H,22,25)/t14-,16-/m0/s1
• InChIKey: XOYBLFVHCMXSIM-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-cyclopropaneamido-N-ethyl-1-[2-(3-fluorophenoxy)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-cyclopropaneamido-N-ethyl-1-[2-(3-fluorophenoxy)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(cyclopropylcarbonyl)amino]-N-ethyl-1-[(3-fluorophenoxy)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3782015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2900111
• LogD (pH = 7.4): 0.29001117
• Log P: 0.2900112
• Molar Refractivity: 95.0946 cm^3
• Polarizability: 36.88815 Å^3
• Polar Surface Area: 87.74 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: -0.02
• LOG S: -3.25
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7