N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 340671
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)CC(C(=O)NCC2(N(C)C)CCOCC2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C19H28N4O3/c1-22(2)19(6-9-26-10-7-19)14-21-18(25)15-11-17(24)23(12-15)13-16-5-3-4-8-20-16/h3-5,8,15H,6-7,9-14H2,1-2H3,(H,21,25)
• InChIKey: GMWWNSZLKUVDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.449163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.337213
• LogD (pH = 7.4): -2.7791445
• Log P: -1.0686759
• Molar Refractivity: 98.2771 cm^3
• Polarizability: 38.404526 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: -1.32
• LOG S: -0.71