2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-5-phenyl-1H-pyrrole

• ChemBase ID: 607072
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C18H22N2O2/c1-19-16(14-7-4-3-5-8-14)10-11-17(19)18(21)20-12-6-9-15(20)13-22-2/h3-5,7-8,10-11,15H,6,9,12-13H2,1-2H3/t15-/m1/s1
• InChIKey: BFPHTSBPNHJOTK-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-5-phenyl-1H-pyrrole
• IUPAC Traditional name: 2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-5-phenylpyrrole
• Synonyms: 2-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-1-methyl-5-phenyl-1H-pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.480615
• LogD (pH = 7.4): 2.4806151
• Log P: 2.4806151
• Molar Refractivity: 87.7312 cm^3
• Polarizability: 34.5981 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.0
• LOG S: -2.23
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4