2-({[(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 851745
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1[nH]c2c(c1C)cccc2Cl)C
• InChI: InChI=1S/C19H28ClN3O2/c1-13-16-4-3-5-17(20)19(16)21-18(13)11-23-9-14(15(10-23)12-25)8-22(2)6-7-24/h3-5,14-15,21,24-25H,6-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: OUSKNIKNUOJQRF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.071814
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3059325
• LogD (pH = 7.4): -0.7550629
• Log P: 1.4150156
• 摩尔折射率: 103.5738 cm^3
• 极化性: 41.152958 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.98
• LOG S: -2.55
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7