1-(pyridin-3-ylmethyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one

• ChemBase ID: 739035
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: C1(C(=O)N2CCSCC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C15H19N3O2S/c19-14-8-13(15(20)17-4-6-21-7-5-17)11-18(14)10-12-2-1-3-16-9-12/h1-3,9,13H,4-8,10-11H2
• InChIKey: DFYALQVDCCDXCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
• Synonyms: 1-(pyridin-3-ylmethyl)-4-(thiomorpholin-4-ylcarbonyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5411867
• LogD (pH = 7.4): -0.46992195
• Log P: -0.46891227
• Molar Refractivity: 82.6719 cm^3
• Polarizability: 31.881323 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.5
• LOG S: -1.01
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3