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

• ChemBase ID: 733019
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(C#N)cccc2)C1)C(=O)COC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)COC)NC(=O)c1ccccc1C#N
• InChI: InChI=1S/C18H22N4O4/c1-3-20-18(25)15-8-13(10-22(15)16(23)11-26-2)21-17(24)14-7-5-4-6-12(14)9-19/h4-7,13,15H,3,8,10-11H2,1-2H3,(H,20,25)(H,21,24)/t13-,15+/m1/s1
• InChIKey: LHHLKFQUGGWYTF-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 111.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.613637
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6132415
• LogD (pH = 7.4): -0.6132417
• Log P: -0.61324143
• Molar Refractivity: 94.3624 cm^3
• Polarizability: 35.86466 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 111.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: -0.82
• LOG S: -2.69