(2S,4S)-N-ethyl-1-(oxan-4-yl)-4-[3-(pyridin-3-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 447637
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1cnccc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C20H30N4O3/c1-2-22-20(26)18-12-16(14-24(18)17-7-10-27-11-8-17)23-19(25)6-5-15-4-3-9-21-13-15/h3-4,9,13,16-18H,2,5-8,10-12,14H2,1H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: SFMFRBJZUIXNLH-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-[3-(pyridin-3-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-[3-(pyridin-3-yl)propanamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(3-pyridin-3-ylpropanoyl)amino]-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6125405
• LogD (pH = 7.4): -0.82101196
• Log P: -0.3538627
• Molar Refractivity: 102.8872 cm^3
• Polarizability: 40.243004 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -1.29
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7