(2S,4R)-4-amino-N-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 822765
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1[C@H](C(=O)NCc2cc(Oc3ccccc3)ccc2)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C18H21N3O2/c19-14-10-17(20-12-14)18(22)21-11-13-5-4-8-16(9-13)23-15-6-2-1-3-7-15/h1-9,14,17,20H,10-12,19H2,(H,21,22)/t14-,17+/m1/s1
• InChIKey: BUAXNZHFVVNAAD-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-(3-phenoxybenzyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095469
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.1314929
• LogD (pH = 7.4): -1.0011882
• Log P: 1.289773
• Molar Refractivity: 88.612 cm^3
• Polarizability: 35.239063 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.59
• LOG S: -2.83
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5