N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 459102
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)CC(C(=O)NC2(CC2)Cc2cc(ccc2)C)C1)Cc1cnccc1
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)NC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-16-4-2-5-17(10-16)12-22(7-8-22)24-21(27)19-11-20(26)25(15-19)14-18-6-3-9-23-13-18/h2-6,9-10,13,19H,7-8,11-12,14-15H2,1H3,(H,24,27)
• InChIKey: CCVBEQHIMGOABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[1-(3-methylbenzyl)cyclopropyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.310284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7898675
• LogD (pH = 7.4): 1.8611321
• Log P: 1.8621418
• Molar Refractivity: 103.9247 cm^3
• Polarizability: 40.158085 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -1.65
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6