2,5-dimethyl-1-phenyl-N-[(2R)-pyrrolidin-2-ylmethyl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 860051
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)NC[C@@H]1NCCC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)NC[C@H]1CCCN1
• InChI: InChI=1S/C18H23N3O/c1-13-11-17(18(22)20-12-15-7-6-10-19-15)14(2)21(13)16-8-4-3-5-9-16/h3-5,8-9,11,15,19H,6-7,10,12H2,1-2H3,(H,20,22)/t15-/m1/s1
• InChIKey: GKUYCYQEYQKEKV-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-phenyl-N-[(2R)-pyrrolidin-2-ylmethyl]-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-1-phenyl-N-[(2R)-pyrrolidin-2-ylmethyl]pyrrole-3-carboxamide
• Synonyms: 2,5-dimethyl-1-phenyl-N-[(2R)-pyrrolidin-2-ylmethyl]-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175066
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.72614837
• LogD (pH = 7.4): -0.39051396
• Log P: 2.5093646
• Molar Refractivity: 100.0205 cm^3
• Polarizability: 34.69402 Å^3
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.69
• LOG S: -3.67
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 4