(2S,4R)-4-(4-cyanobenzamido)-N-ethyl-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 792336
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccc(C#N)cc2)C1)Cc1ncccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccn1)NC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H23N5O2/c1-2-23-21(28)19-11-18(14-26(19)13-17-5-3-4-10-24-17)25-20(27)16-8-6-15(12-22)7-9-16/h3-10,18-19H,2,11,13-14H2,1H3,(H,23,28)(H,25,27)/t18-,19+/m1/s1
• InChIKey: DZQVQUVZIUHDCS-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(4-cyanobenzamido)-N-ethyl-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(4-cyanobenzamido)-N-ethyl-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-cyanobenzoyl)amino]-N-ethyl-1-(pyridin-2-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.65489733
• LogD (pH = 7.4): 0.91762424
• Log P: 0.9222583
• Molar Refractivity: 105.5713 cm^3
• Polarizability: 40.42629 Å^3
• Polar Surface Area: 98.12 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: -0.3
• LOG S: -1.97
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 6