N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3,5-dimethyladamantane-1-carboxamide

• ChemBase ID: 751972
• Molecular Formular: C19H31NO3
• Molecular Mass: 321.45434
• Monoisotopic Mass: 321.23039386
• SMILES: C12(C(=O)N([C@@H]3[C@@H](O)COC3)CC)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: CCN(C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H31NO3/c1-4-20(14-8-23-9-15(14)21)16(22)19-7-13-5-17(2,11-19)10-18(3,6-13)12-19/h13-15,21H,4-12H2,1-3H3/t13?,14-,15-,17?,18?,19?/m0/s1
• InChIKey: JWZKMZQBSSURBN-DDMOBZJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3,5-dimethyladamantane-1-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3,5-dimethyladamantane-1-carboxamide
• Synonyms: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-3,5-dimethyladamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7264185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1876564
• LogD (pH = 7.4): 2.188015
• Log P: 2.1880198
• Molar Refractivity: 88.4099 cm^3
• Polarizability: 35.334656 Å^3
• Polar Surface Area: 49.77 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: 3.71
• LOG S: -4.71
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3