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

• ChemBase ID: 530678
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)CC(C(=O)NCC2(N(C)C)CCOCC2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C19H28N4O3/c1-22(2)19(5-8-26-9-6-19)14-21-18(25)16-10-17(24)23(13-16)12-15-4-3-7-20-11-15/h3-4,7,11,16H,5-6,8-10,12-14H2,1-2H3,(H,21,25)
• InChIKey: VITQTCFAZJJETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.443098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4732733
• LogD (pH = 7.4): -2.8613985
• Log P: -1.1501478
• Molar Refractivity: 98.7993 cm^3
• Polarizability: 38.40369 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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