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

• ChemBase ID: 441027
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1)c1c2c(cncc2)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccc2c1ccnc2)C1CCCCC1
• InChI: InChI=1S/C22H28N2O2/c1-15(25)24-18-12-21(16-6-3-2-4-7-16)26-22(13-18)20-9-5-8-17-14-23-11-10-19(17)20/h5,8-11,14,16,18,21-22H,2-4,6-7,12-13H2,1H3,(H,24,25)/t18-,21-,22+/m1/s1
• InChIKey: QRAYIXIDVDFNCV-QIJUGHKUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.799461
• LogD (pH = 7.4): 2.8834553
• Log P: 2.8846686
• Molar Refractivity: 101.8294 cm^3
• Polarizability: 41.33844 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.77
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3