(2S,4R)-4-amino-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 541344
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(C(=O)c2c3OCCc3ccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc2c1OCC2)N
• InChI: InChI=1S/C16H21N3O3/c1-2-18-15(20)13-8-11(17)9-19(13)16(21)12-5-3-4-10-6-7-22-14(10)12/h3-5,11,13H,2,6-9,17H2,1H3,(H,18,20)/t11-,13+/m1/s1
• InChIKey: KGTBQQPBTIQREU-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.136639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1714864
• LogD (pH = 7.4): -1.9694232
• Log P: -0.23184545
• Molar Refractivity: 82.5164 cm^3
• Polarizability: 31.635193 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.93
• LOG S: -1.93
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3