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

• ChemBase编号: 773578
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(C(=O)c2sc3c(c2)cccc3)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2c(s1)cccc2)C
• InChI: InChI=1S/C18H24N2O3S/c1-19(6-7-21)9-14-10-20(11-15(14)12-22)18(23)17-8-13-4-2-3-5-16(13)24-17/h2-5,8,14-15,21-22H,6-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: CAUGJIBXTZYNTO-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5557082
• LogD (pH = 7.4): -0.9610329
• Log P: 0.64384633
• 摩尔折射率: 96.2171 cm^3
• 极化性: 37.954163 Å^3
• 极化表面积: 64.01 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: 1.09
• LOG S: -2.67
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6