N-[(2S,4R,6S)-2-(3,5-dichloropyridin-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase ID: 735103
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: [C@H]1(c2c(Cl)cncc2Cl)O[C@H](C[C@H](C1)NC(=O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C16H22Cl2N2O2/c1-9(2)4-12-5-11(20-10(3)21)6-15(22-12)16-13(17)7-19-8-14(16)18/h7-9,11-12,15H,4-6H2,1-3H3,(H,20,21)/t11-,12+,15+/m1/s1
• InChIKey: FSNKLNBJLDBAFB-XUJVJEKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(3,5-dichloropyridin-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(3,5-dichloropyridin-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-(3,5-dichloropyridin-4-yl)-6-isobutyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5998857
• LogD (pH = 7.4): 2.5999157
• Log P: 2.5999162
• Molar Refractivity: 87.666 cm^3
• Polarizability: 34.685936 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.54
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4