(2S,4R)-4-amino-N-ethyl-1-{[4-(pyridin-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 858819
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1ccc(c2ncccc2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)c1ccccn1)N
• InChI: InChI=1S/C19H24N4O/c1-2-21-19(24)18-11-16(20)13-23(18)12-14-6-8-15(9-7-14)17-5-3-4-10-22-17/h3-10,16,18H,2,11-13,20H2,1H3,(H,21,24)/t16-,18+/m1/s1
• InChIKey: YFOFIQWXYHPKIV-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-{[4-(pyridin-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-{[4-(pyridin-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-(4-pyridin-2-ylbenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.631884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.961971
• LogD (pH = 7.4): -0.6062968
• Log P: 1.3447449
• Molar Refractivity: 95.0218 cm^3
• Polarizability: 38.68609 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: 0.66
• LOG S: -2.13
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5