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

• ChemBase编号: 753455
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(s1)C)CC
• InChI: InChI=1S/C16H26N2O3S/c1-3-17(6-7-19)8-13-9-18(10-14(13)11-20)16(21)15-5-4-12(2)22-15/h4-5,13-14,19-20H,3,6-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: GROFXJOJFRKEDD-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7655697
• LogD (pH = 7.4): -1.320957
• Log P: 0.5509322
• 摩尔折射率: 89.7877 cm^3
• 极化性: 34.076897 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: 0.31
• LOG S: -3.16
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7