(2S,4S)-4-amino-1-[(2-cyanophenyl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 820375
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1c(C#N)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1C#N)N
• InChI: InChI=1S/C15H20N4O/c1-2-18-15(20)14-7-13(17)10-19(14)9-12-6-4-3-5-11(12)8-16/h3-6,13-14H,2,7,9-10,17H2,1H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: XJBSIGSQNFKMOW-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(2-cyanophenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(2-cyanophenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-(2-cyanobenzyl)-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.553448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.605849
• LogD (pH = 7.4): -1.5516291
• Log P: 0.38543782
• Molar Refractivity: 78.1361 cm^3
• Polarizability: 30.419542 Å^3
• Polar Surface Area: 82.15 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: 0.63
• LOG S: -1.99
• Polar Surface Area: 82.15 Å^2
• Rotatable Bonds: 4