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

• ChemBase ID: 472010
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ncccc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c1-2-22-21(27)19-12-18(15-25(19)14-16-8-4-3-5-9-16)24-20(26)13-17-10-6-7-11-23-17/h3-11,18-19H,2,12-15H2,1H3,(H,22,27)(H,24,26)/t18-,19-/m0/s1
• InChIKey: RENKDEOQCMUSKY-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0321455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11143504
• LogD (pH = 7.4): 1.2237285
• Log P: 1.350706
• Molar Refractivity: 104.0513 cm^3
• Polarizability: 40.64932 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -1.85
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7