(2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 406737
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H24N2O3/c1-17(2,22)9-8-12-5-3-6-13(11-12)16(21)19-10-4-7-14(19)15(18)20/h3,5-6,11,14,22H,4,7-10H2,1-2H3,(H2,18,20)/t14-/m0/s1
• InChIKey: IHKBCSZZPRIIGY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.243344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2230644
• LogD (pH = 7.4): 1.2230645
• Log P: 1.2230645
• Molar Refractivity: 85.3518 cm^3
• Polarizability: 32.606876 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.65
• LOG S: -2.17
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5