N2-[(3-methylphenyl)methyl]-N2-(propan-2-yl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 585162
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)C1N(C(=O)N)CCC1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)C1CCCN1C(=O)N)C(C)C
• InChI: InChI=1S/C17H25N3O2/c1-12(2)20(11-14-7-4-6-13(3)10-14)16(21)15-8-5-9-19(15)17(18)22/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3,(H2,18,22)
• InChIKey: OPANJZYDMGGZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(3-methylphenyl)methyl]-N2-(propan-2-yl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-isopropyl-N2-[(3-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-isopropyl-N~2~-(3-methylbenzyl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.857295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8309423
• LogD (pH = 7.4): 1.8309424
• Log P: 1.8309424
• Molar Refractivity: 86.7437 cm^3
• Polarizability: 33.33015 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.7
• LOG S: -2.87
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4