N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 437104
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)C)C[C@H](NC(=O)c2ccc(N3C(=O)CCC3)cc2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(cc1)N1CCCC1=O)C(=O)C
• InChI: InChI=1S/C20H27N3O3/c1-3-5-16-12-22(14(2)24)13-18(16)21-20(26)15-7-9-17(10-8-15)23-11-4-6-19(23)25/h7-10,16,18H,3-6,11-13H2,1-2H3,(H,21,26)/t16-,18-/m0/s1
• InChIKey: BACAURUJEVDBPX-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-4-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.934413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9385429
• LogD (pH = 7.4): 0.9385432
• Log P: 0.9385432
• Molar Refractivity: 99.3826 cm^3
• Polarizability: 38.06138 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -3.1
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5