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

• ChemBase ID: 451653
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cnccc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c1-2-21-19(25)17-11-15(13-23(17)16-5-8-26-9-6-16)22-18(24)10-14-4-3-7-20-12-14/h3-4,7,12,15-17H,2,5-6,8-11,13H2,1H3,(H,21,25)(H,22,24)/t15-,17-/m0/s1
• InChIKey: RZIGIGULHWATKJ-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0234103
• LogD (pH = 7.4): -1.2557864
• Log P: -0.7984314
• Molar Refractivity: 98.2862 cm^3
• Polarizability: 38.404575 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -2.04
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6