(2S)-N-(3-benzylphenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 472740
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(Cc2ccccc2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-24-15-19-11-6-12-22(19)20(23)21-18-10-5-9-17(14-18)13-16-7-3-2-4-8-16/h2-5,7-10,14,19H,6,11-13,15H2,1H3,(H,21,23)/t19-/m0/s1
• InChIKey: QQBZTNGMFAOAKP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-benzylphenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-(3-benzylphenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-(3-benzylphenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.357785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8351457
• LogD (pH = 7.4): 3.8351455
• Log P: 3.835146
• Molar Refractivity: 97.383 cm^3
• Polarizability: 36.87563 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -4.07
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5