2-({[(3R,4R)-4-(hydroxymethyl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 499460
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(s1)c1ccccc1)C
• InChI: InChI=1S/C20H28N2O2S/c1-21(9-10-23)11-17-12-22(13-18(17)15-24)14-19-7-8-20(25-19)16-5-3-2-4-6-16/h2-8,17-18,23-24H,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: LWZUQSTUGHOESZ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(5-phenyl-2-thienyl)methyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5560992
• LogD (pH = 7.4): -0.9732433
• Log P: 1.8355993
• 摩尔折射率: 104.574 cm^3
• 极化性: 41.92585 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: 2.08
• LOG S: -2.6
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8