4-[(2S)-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 620719
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C17H23N3O3/c1-12-10-14(11-13(2)18-12)16(21)20-5-3-4-15(20)17(22)19-6-8-23-9-7-19/h10-11,15H,3-9H2,1-2H3/t15-/m0/s1
• InChIKey: BIURPDRVMOCCJH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S)-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-[1-(2,6-dimethylisonicotinoyl)-L-prolyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.973629
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23555212
• LogD (pH = 7.4): -0.1669976
• Log P: -0.16604772
• Molar Refractivity: 86.0169 cm^3
• Polarizability: 32.84708 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.44
• LOG S: -2.45
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 2