(3R,4S)-4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(ethyl)amino]oxolan-3-ol

• ChemBase ID: 649248
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1cc2c(OCCO2)cc1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H21NO4/c1-2-16(12-9-18-10-13(12)17)8-11-3-4-14-15(7-11)20-6-5-19-14/h3-4,7,12-13,17H,2,5-6,8-10H2,1H3/t12-,13-/m0/s1
• InChIKey: MLACOVHVJXTYEQ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(ethyl)amino]oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(ethyl)amino]oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(ethyl)amino]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7438965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5216663
• LogD (pH = 7.4): 0.24742073
• Log P: 0.99551475
• Molar Refractivity: 75.0139 cm^3
• Polarizability: 29.645628 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -1.41
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4