(2S,4S)-4-(4-cyanobenzamido)-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 619086
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(C#N)cc2)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H26N4O3/c1-2-22-20(26)18-11-16(13-24(18)17-7-9-27-10-8-17)23-19(25)15-5-3-14(12-21)4-6-15/h3-6,16-18H,2,7-11,13H2,1H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: JEELZRGBZHMCAO-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-cyanobenzamido)-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(4-cyanobenzamido)-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(4-cyanobenzoyl)amino]-N-ethyl-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6985743
• LogD (pH = 7.4): -0.06024542
• Log P: 0.29517186
• Molar Refractivity: 102.1133 cm^3
• Polarizability: 39.07899 Å^3
• Polar Surface Area: 94.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -3.41
• Polar Surface Area: 94.46 Å^2
• Rotatable Bonds: 5