(2S,4R)-4-amino-N,N-diethyl-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 595310
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1cccnc1)N)CC
• InChI: InChI=1S/C16H24N4O2/c1-3-19(4-2)16(22)14-9-13(17)11-20(14)15(21)8-12-6-5-7-18-10-12/h5-7,10,13-14H,3-4,8-9,11,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: HHWOJFLRRQKMCJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N,N-diethyl-1-(pyridin-3-ylacetyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.406725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7918298
• LogD (pH = 7.4): -2.510146
• Log P: -0.77108574
• Molar Refractivity: 84.2834 cm^3
• Polarizability: 32.904892 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.81
• LOG S: -0.74
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5