4-(4-{[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 578924
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C21H32N2O2/c1-5-22(4)13-19-14-23(15-20(19)16-24)12-18-8-6-17(7-9-18)10-11-21(2,3)25/h6-9,19-20,24-25H,5,12-16H2,1-4H3/t19-,20-/m1/s1
• InChIKey: YSKSLQIWPNCYQJ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.7075205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6299455
• LogD (pH = 7.4): -1.1225345
• Log P: 1.7293423
• 摩尔折射率: 102.7249 cm^3
• 极化性: 40.417606 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.59
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8