(2S,4S)-4-amino-1-(2-ethoxybenzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 333250
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(C(=O)c2c(OCC)cccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CCOc1ccccc1C(=O)N1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C15H21N3O3/c1-3-21-13-7-5-4-6-11(13)15(20)18-9-10(16)8-12(18)14(19)17-2/h4-7,10,12H,3,8-9,16H2,1-2H3,(H,17,19)/t10-,12-/m0/s1
• InChIKey: QUWLIHPSHCUXLV-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2-ethoxybenzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2-ethoxybenzoyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-(2-ethoxybenzoyl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.278925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2113748
• LogD (pH = 7.4): -2.0093117
• Log P: -0.27173397
• Molar Refractivity: 79.2068 cm^3
• Polarizability: 30.596216 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.94
• LOG S: -1.83
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4