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

• ChemBase编号: 514290
• 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)CC)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(s1)CC)C
• InChI: InChI=1S/C16H26N2O3S/c1-3-14-4-5-15(22-14)16(21)18-9-12(13(10-18)11-20)8-17(2)6-7-19/h4-5,12-13,19-20H,3,6-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: LHCZOPQMEYYWLI-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(5-ethylthiophene-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(5-ethylthiophene-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(5-ethyl-2-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): -2.5608616
• LogD (pH = 7.4): -0.9661863
• Log P: 0.638693
• 摩尔折射率: 89.5631 cm^3
• 极化性: 34.07682 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