1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 550095
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1([C@H](C(=O)N2CCOCC2)CCC1)C(=O)CCc1ccncc1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCOCC1)CCc1ccncc1
• InChI: InChI=1S/C17H23N3O3/c21-16(4-3-14-5-7-18-8-6-14)20-9-1-2-15(20)17(22)19-10-12-23-13-11-19/h5-8,15H,1-4,9-13H2/t15-/m0/s1
• InChIKey: XSFMOUHVJVQVSF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• Synonyms: 4-[1-(3-pyridin-4-ylpropanoyl)-L-prolyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.987137
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.120619684
• LogD (pH = 7.4): -0.0057949815
• Log P: -0.0040540104
• Molar Refractivity: 85.4863 cm^3
• Polarizability: 33.204174 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.08
• LOG S: -1.46
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4