2-({[(3R,4R)-4-(hydroxymethyl)-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 425475
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C18H25N3O3/c1-20(6-7-22)9-15-10-21(11-16(15)12-23)18(24)14-3-2-13-4-5-19-17(13)8-14/h2-5,8,15-16,19,22-23H,6-7,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: DXVVDIVHIKYDRL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(1H-indol-6-ylcarbonyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 14.819561
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4654105
• LogD (pH = 7.4): -1.8707353
• Log P: -0.2658559
• 摩尔折射率: 94.1794 cm^3
• 极化性: 36.974068 Å^3
• 极化表面积: 79.8 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: 3
• Log P: -1.07
• LOG S: -2.01
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6