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

• ChemBase编号: 463790
• 分子式: C13H24N4O2S
• 平均质量: 300.42026
• 单一同位素质量: 300.16199703
• SMILES: c1(sc(nn1)CC)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nnc(s1)CC)C
• InChI: InChI=1S/C13H24N4O2S/c1-3-12-14-15-13(20-12)17-7-10(11(8-17)9-19)6-16(2)4-5-18/h10-11,18-19H,3-9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: XQYIOASNQGSJEB-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195659
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.51846
• LogD (pH = 7.4): -1.9729818
• Log P: -0.2716698
• 摩尔折射率: 82.5218 cm^3
• 极化性: 30.64504 Å^3
• 极化表面积: 72.72 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: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: 0.47
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7