N-[(2S,4R,6S)-2-benzyl-6-(isoquinolin-5-yl)oxan-4-yl]acetamide

• ChemBase ID: 864283
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1)c1c2c(cncc2)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1cccc2c1ccnc2
• InChI: InChI=1S/C23H24N2O2/c1-16(26)25-19-13-20(12-17-6-3-2-4-7-17)27-23(14-19)22-9-5-8-18-15-24-11-10-21(18)22/h2-11,15,19-20,23H,12-14H2,1H3,(H,25,26)/t19-,20+,23+/m1/s1
• InChIKey: MRLRQDNRJHITQJ-QTEQDKRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-benzyl-6-(isoquinolin-5-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-benzyl-6-(isoquinolin-5-yl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-benzyl-6-isoquinolin-5-yltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.749676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.698312
• LogD (pH = 7.4): 2.7823062
• Log P: 2.7835197
• Molar Refractivity: 105.452 cm^3
• Polarizability: 42.394306 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: 1.88
• LOG S: -3.43
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4