(2S,4S)-4-acetamido-N-ethyl-1-[1-(2-fluorophenyl)piperidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 341578
• Molecular Formular: C20H29FN4O2
• Molecular Mass: 376.4682632
• Monoisotopic Mass: 376.22745441
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)c1ccccc1F)NC(=O)C
• InChI: InChI=1S/C20H29FN4O2/c1-3-22-20(27)19-12-15(23-14(2)26)13-25(19)16-8-10-24(11-9-16)18-7-5-4-6-17(18)21/h4-7,15-16,19H,3,8-13H2,1-2H3,(H,22,27)(H,23,26)/t15-,19-/m0/s1
• InChIKey: POLJQYIQVFBRCC-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-acetamido-N-ethyl-1-[1-(2-fluorophenyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-acetamido-N-ethyl-1-[1-(2-fluorophenyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(acetylamino)-N-ethyl-1-[1-(2-fluorophenyl)piperidin-4-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.42007 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.762804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2944367
• LogD (pH = 7.4): 0.33756799
• Log P: 0.6843434
• Molar Refractivity: 103.4117 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 0.68
• LOG S: -2.52