(2S,4S)-1-acetyl-4-(3-cyanobenzamido)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 608566
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cc(C#N)ccc2)C1)C(=O)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N[C@H]1C[C@H](N(C1)C(=O)C)C(=O)N(CC)CC
• InChI: InChI=1S/C19H24N4O3/c1-4-22(5-2)19(26)17-10-16(12-23(17)13(3)24)21-18(25)15-8-6-7-14(9-15)11-20/h6-9,16-17H,4-5,10,12H2,1-3H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: JWYXZICGCOCZFT-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-acetyl-4-(3-cyanobenzamido)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-acetyl-4-(3-cyanobenzamido)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-acetyl-4-[(3-cyanobenzoyl)amino]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14136392
• LogD (pH = 7.4): 0.14136408
• Log P: 0.14136411
• Molar Refractivity: 97.5543 cm^3
• Polarizability: 36.968773 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.42
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 5