(3R,4S)-4-[methyl({[3-(5-methylfuran-2-yl)phenyl]methyl})amino]oxolan-3-ol

• ChemBase编号: 569798
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(oc(cc1)C)c1cc(CN([C@@H]2[C@@H](O)COC2)C)ccc1
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C17H21NO3/c1-12-6-7-17(21-12)14-5-3-4-13(8-14)9-18(2)15-10-20-11-16(15)19/h3-8,15-16,19H,9-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: QVVJAYPRWWBWGQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[methyl({[3-(5-methylfuran-2-yl)phenyl]methyl})amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[methyl({[3-(5-methylfuran-2-yl)phenyl]methyl})amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-{methyl[3-(5-methyl-2-furyl)benzyl]amino}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.7443495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5719649
• LogD (pH = 7.4): 1.2017748
• Log P: 2.0326076
• 摩尔折射率: 81.9847 cm^3
• 极化性: 33.070625 Å^3
• 极化表面积: 45.84 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.6
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 4