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

• ChemBase编号: 760462
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)cc(sc1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(c1)C)C
• InChI: InChI=1S/C15H24N2O3S/c1-11-5-12(10-21-11)15(20)17-7-13(14(8-17)9-19)6-16(2)3-4-18/h5,10,13-14,18-19H,3-4,6-9H2,1-2H3/t13-,14-/m1/s1
• InChIKey: QNGKSTKJXADONJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-methylthiophene-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-methylthiophene-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(5-methyl-3-thienyl)carbonyl]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): -3.1378698
• LogD (pH = 7.4): -1.5431945
• Log P: 0.061684866
• 摩尔折射率: 85.255 cm^3
• 极化性: 32.238247 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: -0.42
• LOG S: -2.43
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6