N-[(2-chloropyridin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 819509
• Molecular Formular: C16H23ClN4O2
• Molecular Mass: 338.83242
• Monoisotopic Mass: 338.15095368
• SMILES: C1(C(=O)N(Cc2c(nccc2)Cl)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1cccnc1Cl)C)C
• InChI: InChI=1S/C16H23ClN4O2/c1-19(2)7-8-21-11-13(9-14(21)22)16(23)20(3)10-12-5-4-6-18-15(12)17/h4-6,13H,7-11H2,1-3H3
• InChIKey: VWPJDDCRZVHMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloropyridin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(2-chloropyridin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[(2-chloro-3-pyridinyl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.841891
• LogD (pH = 7.4): -1.0865664
• Log P: 0.012795324
• Molar Refractivity: 91.197 cm^3
• Polarizability: 34.866024 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.41
• LOG S: -2.63
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6