(2S)-N2-benzyl-N2-[(3-methylpyridin-2-yl)methyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 321267
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1([C@H](C(=O)N(Cc2ncccc2C)Cc2ccccc2)CCC1)C(=O)N
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-15-7-5-11-22-17(15)14-23(13-16-8-3-2-4-9-16)19(25)18-10-6-12-24(18)20(21)26/h2-5,7-9,11,18H,6,10,12-14H2,1H3,(H2,21,26)/t18-/m0/s1
• InChIKey: ZEFFWPUGFOSCJX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-benzyl-N2-[(3-methylpyridin-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-benzyl-N2-[(3-methylpyridin-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-benzyl-N~2~-[(3-methylpyridin-2-yl)methyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.603099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5888349
• LogD (pH = 7.4): 1.645062
• Log P: 1.645832
• Molar Refractivity: 99.5098 cm^3
• Polarizability: 38.340885 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: 3
• H Donor: 1
• Log P: 0.11
• LOG S: -1.87
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5