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

• ChemBase编号: 381982
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)c(nc(s1)C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1sc(nc1C)C)CC
• InChI: InChI=1S/C16H27N3O3S/c1-4-18(5-6-20)7-13-8-19(9-14(13)10-21)16(22)15-11(2)17-12(3)23-15/h13-14,20-21H,4-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: OZXAQZKRFTXMKR-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.278734
• LogD (pH = 7.4): -2.8340333
• Log P: -0.9621428
• 摩尔折射率: 91.8662 cm^3
• 极化性: 34.98458 Å^3
• 极化表面积: 76.9 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: -1.12
• LOG S: -2.04
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7