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

• ChemBase编号: 429836
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)c(c(sc1)C)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(c1CC)C)C
• InChI: InChI=1S/C17H28N2O3S/c1-4-15-12(2)23-11-16(15)17(22)19-8-13(14(9-19)10-21)7-18(3)5-6-20/h11,13-14,20-21H,4-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: QWLCGCWGXRIHDA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-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): -2.1798797
• LogD (pH = 7.4): -0.5852045
• Log P: 1.0196749
• 摩尔折射率: 94.8972 cm^3
• 极化性: 35.824047 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.57
• LOG S: -2.17
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7