methyl (2S,4S)-4-cyclohexaneamido-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 339518
• Molecular Formular: C20H27FN2O3
• Molecular Mass: 362.4383832
• Monoisotopic Mass: 362.20057095
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)C2CCCCC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)F)NC(=O)C1CCCCC1
• InChI: InChI=1S/C20H27FN2O3/c1-26-20(25)18-11-17(22-19(24)15-7-3-2-4-8-15)13-23(18)12-14-6-5-9-16(21)10-14/h5-6,9-10,15,17-18H,2-4,7-8,11-13H2,1H3,(H,22,24)/t17-,18-/m0/s1
• InChIKey: YRPSCXBDBRYXOA-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-cyclohexaneamido-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-cyclohexaneamido-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-[(cyclohexylcarbonyl)amino]-1-(3-fluorobenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.76574
• LogD (pH = 7.4): 2.9733374
• Log P: 2.9767451
• Molar Refractivity: 96.5785 cm^3
• Polarizability: 37.830746 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -3.8
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5