N-[(2-chloropyridin-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 739026
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: C1(C(=O)N(Cc2c(nccc2)Cl)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)Cc1ccccn1)Cc1cccnc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-22(10-13-5-4-8-21-17(13)19)18(25)14-9-16(24)23(11-14)12-15-6-2-3-7-20-15/h2-8,14H,9-12H2,1H3
• InChIKey: NUYXGTGEZFMWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5647263
• LogD (pH = 7.4): 0.5821957
• Log P: 0.5824234
• Molar Refractivity: 95.1114 cm^3
• Polarizability: 36.506557 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.36
• LOG S: -1.52
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5