N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-acetamido-2-methylpropanamide

• ChemBase ID: 476485
• Molecular Formular: C15H27N3O3
• Molecular Mass: 297.39318
• Monoisotopic Mass: 297.20524174
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C(NC(=O)C)(C)C)C1)C(C)C)C(=O)C
• Canonical SMILES: CC(=O)NC(C(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)C)(C)C
• InChI: InChI=1S/C15H27N3O3/c1-9(2)12-7-18(11(4)20)8-13(12)16-14(21)15(5,6)17-10(3)19/h9,12-13H,7-8H2,1-6H3,(H,16,21)(H,17,19)/t12-,13+/m1/s1
• InChIKey: LCHXDYOALDZAAZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-acetamido-2-methylpropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-2-acetamido-2-methylpropanamide
• Synonyms: N~2~-acetyl-N~1~-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-2-methylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.905836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5057134
• LogD (pH = 7.4): -0.50571454
• Log P: -0.50571334
• Molar Refractivity: 79.7962 cm^3
• Polarizability: 31.289324 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.14
• LOG S: -2.8
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4