4-{[(2R,5S)-5-(pyridin-3-ylmethyl)oxolan-2-yl]methyl}thiomorpholine

• ChemBase ID: 414920
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: O1[C@@H](CN2CCSCC2)CC[C@H]1Cc1cnccc1
• Canonical SMILES: S1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1cccnc1
• InChI: InChI=1S/C15H22N2OS/c1-2-13(11-16-5-1)10-14-3-4-15(18-14)12-17-6-8-19-9-7-17/h1-2,5,11,14-15H,3-4,6-10,12H2/t14-,15+/m0/s1
• InChIKey: KKVDZHVUIVYAFJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R,5S)-5-(pyridin-3-ylmethyl)oxolan-2-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[(2R,5S)-5-(pyridin-3-ylmethyl)oxolan-2-yl]methyl}thiomorpholine
• Synonyms: 4-{[(2R*,5S*)-5-(pyridin-3-ylmethyl)tetrahydrofuran-2-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0047058
• LogD (pH = 7.4): 0.9757003
• Log P: 1.8251462
• Molar Refractivity: 80.4838 cm^3
• Polarizability: 31.59131 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.21
• LOG S: 0.04
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4