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

• ChemBase编号: 839499
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: N1(C(=O)c2ncsc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cscn1)C
• InChI: InChI=1S/C13H21N3O3S/c1-15(2-3-17)4-10-5-16(6-11(10)7-18)13(19)12-8-20-9-14-12/h8-11,17-18H,2-7H2,1H3/t10-,11-/m1/s1
• InChIKey: CERVAVPJRZLARB-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5195293
• LogD (pH = 7.4): -2.9248538
• Log P: -1.3199748
• 摩尔折射率: 77.9293 cm^3
• 极化性: 29.650541 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: -1.83
• LOG S: -1.13
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6