(2S,4R)-4-amino-N-methyl-1-[2-(2-methylpropanamido)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 578239
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(=O)c2c(NC(=O)C(C)C)cccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1NC(=O)C(C)C)N
• InChI: InChI=1S/C17H24N4O3/c1-10(2)15(22)20-13-7-5-4-6-12(13)17(24)21-9-11(18)8-14(21)16(23)19-3/h4-7,10-11,14H,8-9,18H2,1-3H3,(H,19,23)(H,20,22)/t11-,14+/m1/s1
• InChIKey: HNONWBAXRPFVLL-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[2-(2-methylpropanamido)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[2-(2-methylpropanamido)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[2-(isobutyrylamino)benzoyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.546557
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.279277
• LogD (pH = 7.4): -1.0772092
• Log P: 0.6603618
• Molar Refractivity: 92.0594 cm^3
• Polarizability: 34.805096 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.88
• LOG S: -2.18
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4