1-[2-(dimethylamino)ethyl]-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 746730
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)CC(C(=O)NC2(CC2)Cc2cc(ccc2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NC1(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-5-4-6-16(11-15)13-20(7-8-20)21-19(25)17-12-18(24)23(14-17)10-9-22(2)3/h4-6,11,17H,7-10,12-14H2,1-3H3,(H,21,25)
• InChIKey: DYMXTIMAJKPECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-N-[1-(3-methylbenzyl)cyclopropyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.712258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4806899
• LogD (pH = 7.4): 0.27462408
• Log P: 1.3739856
• Molar Refractivity: 99.4881 cm^3
• Polarizability: 38.517162 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -2.76
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7