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

• ChemBase ID: 786609
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ccncc1)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C20H30N4O2/c1-2-22-20(26)18-13-16(14-24(18)17-6-4-3-5-7-17)23-19(25)12-15-8-10-21-11-9-15/h8-11,16-18H,2-7,12-14H2,1H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: PEPMLIFUOCCMFI-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-cyclohexyl-N-ethyl-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-cyclohexyl-N-ethyl-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-cyclohexyl-N-ethyl-4-[(pyridin-4-ylacetyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5863086
• LogD (pH = 7.4): 0.28812826
• Log P: 1.0396531
• Molar Refractivity: 100.8249 cm^3
• Polarizability: 39.537384 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -0.89
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6