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

• ChemBase编号: 819823
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(sc(nn1)c1ccccc1)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nnc(s1)c1ccccc1)C
• InChI: InChI=1S/C17H24N4O2S/c1-20(7-8-22)9-14-10-21(11-15(14)12-23)17-19-18-16(24-17)13-5-3-2-4-6-13/h2-6,14-15,22-23H,7-12H2,1H3/t14-,15-/m1/s1
• InChIKey: LYIUJXJTLSMCID-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)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): -2.3172765
• LogD (pH = 7.4): -0.7718119
• Log P: 0.92949986
• 摩尔折射率: 108.5558 cm^3
• 极化性: 37.26626 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: 0.66
• LOG S: -1.3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7