1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 784129
• Molecular Formular: C18H19ClN4O3
• Molecular Mass: 374.82146
• Monoisotopic Mass: 374.11456817
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nccnc2)C)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C18H19ClN4O3/c1-22(11-13-9-20-5-6-21-13)18(25)12-7-17(24)23(10-12)14-3-4-16(26-2)15(19)8-14/h3-6,8-9,12H,7,10-11H2,1-2H3
• InChIKey: UXISDNXNQGVYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(pyrazin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(2-pyrazinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.266178
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13805738
• LogD (pH = 7.4): 0.13806024
• Log P: 0.13806027
• Molar Refractivity: 95.6783 cm^3
• Polarizability: 37.16602 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.04
• LOG S: -3.28
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5