3-{[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 704201
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1cc(O)ccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc(c1)O)C
• InChI: InChI=1S/C16H26N2O2/c1-3-17(2)9-14-10-18(11-15(14)12-19)8-13-5-4-6-16(20)7-13/h4-7,14-15,19-20H,3,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: AHTAXZNQESSPLE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol
• 别名: 3-{[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.290359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0356474
• LogD (pH = 7.4): -1.6103338
• Log P: 0.1182178
• 摩尔折射率: 83.201 cm^3
• 极化性: 32.2929 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -0.22
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6