(2S,4S)-4-amino-N-ethyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 674340
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1ncc(cc1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cn1)CC)N
• InChI: InChI=1S/C15H24N4O/c1-3-11-5-6-13(18-8-11)10-19-9-12(16)7-14(19)15(20)17-4-2/h5-6,8,12,14H,3-4,7,9-10,16H2,1-2H3,(H,17,20)/t12-,14-/m0/s1
• InChIKey: KYKAEAXHBBGKER-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3551235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.686176
• LogD (pH = 7.4): -1.5864913
• Log P: 0.35113117
• Molar Refractivity: 79.3776 cm^3
• Polarizability: 31.297081 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -0.42
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5