(2R)-2-amino-2-phenyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase ID: 719799
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C(=O)(NCc1cc(CN2CCCC2)ccc1)[C@@H](c1ccccc1)N
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C20H25N3O/c21-19(18-9-2-1-3-10-18)20(24)22-14-16-7-6-8-17(13-16)15-23-11-4-5-12-23/h1-3,6-10,13,19H,4-5,11-12,14-15,21H2,(H,22,24)/t19-/m1/s1
• InChIKey: AUJNCJYCKADNSN-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-phenyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: (2R)-2-amino-2-phenyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide
• Synonyms: (2R)-2-amino-2-phenyl-N-[3-(pyrrolidin-1-ylmethyl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4651985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2147532
• LogD (pH = 7.4): -0.093553275
• Log P: 2.2773547
• Molar Refractivity: 97.7765 cm^3
• Polarizability: 38.209286 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -3.1
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6