(2S)-N2-ethyl-N1-[3-(pyridin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 619988
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)Nc1cc(c2ncccc2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C19H22N4O2/c1-2-20-18(24)17-10-6-12-23(17)19(25)22-15-8-5-7-14(13-15)16-9-3-4-11-21-16/h3-5,7-9,11,13,17H,2,6,10,12H2,1H3,(H,20,24)(H,22,25)/t17-/m0/s1
• InChIKey: LGDPMYLOCXEXFM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-ethyl-N1-[3-(pyridin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-ethyl-N1-[3-(pyridin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-ethyl-N~1~-(3-pyridin-2-ylphenyl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9798318
• LogD (pH = 7.4): 2.009057
• Log P: 2.0094445
• Molar Refractivity: 96.8368 cm^3
• Polarizability: 37.922195 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.59
• LOG S: -2.17
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4