(2S)-2-(hydroxymethyl)-N-[4-(3-methylphenyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 672727
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1ccc(c2cc(ccc2)C)cc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C19H22N2O2/c1-14-4-2-5-16(12-14)15-7-9-17(10-8-15)20-19(23)21-11-3-6-18(21)13-22/h2,4-5,7-10,12,18,22H,3,6,11,13H2,1H3,(H,20,23)/t18-/m0/s1
• InChIKey: RMZMZDFXXCCLCW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(hydroxymethyl)-N-[4-(3-methylphenyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(hydroxymethyl)-N-[4-(3-methylphenyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(hydroxymethyl)-N-(3'-methylbiphenyl-4-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.342142
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2608721
• LogD (pH = 7.4): 3.2608716
• Log P: 3.2608721
• Molar Refractivity: 93.072 cm^3
• Polarizability: 36.331223 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.83
• LOG S: -3.88
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3