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

• ChemBase编号: 649248
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(ethyl)amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(ethyl)amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(ethyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.7438965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5216663
• LogD (pH = 7.4): 0.24742073
• Log P: 0.99551475
• 摩尔折射率: 75.0139 cm^3
• 极化性: 29.645628 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.41
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4