1-cyclopentyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 401805
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCNc1ncccc1C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCNc1ncccc1C
• InChI: InChI=1S/C18H26N4O2/c1-13-5-4-8-19-17(13)20-9-10-21-18(24)14-11-16(23)22(12-14)15-6-2-3-7-15/h4-5,8,14-15H,2-3,6-7,9-12H2,1H3,(H,19,20)(H,21,24)
• InChIKey: WHEQAKPLGFMSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.601009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2939894
• LogD (pH = 7.4): 0.78838843
• Log P: 0.95885956
• Molar Refractivity: 93.8532 cm^3
• Polarizability: 35.405224 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.98
• LOG S: -2.45
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6