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

• ChemBase编号: 678582
• 分子式: C13H23N3O3S
• 平均质量: 301.40502
• 单一同位素质量: 301.14601261
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCO)C)nc(cs1)CO
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1scc(n1)CO)C
• InChI: InChI=1S/C13H23N3O3S/c1-15(2-3-17)4-10-5-16(6-11(10)7-18)13-14-12(8-19)9-20-13/h9-11,17-19H,2-8H2,1H3/t10-,11-/m1/s1
• InChIKey: WWTLCXVDRWUQHM-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.963885
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.144384
• LogD (pH = 7.4): -2.5987163
• Log P: -0.8974016
• 摩尔折射率: 79.6251 cm^3
• 极化性: 30.375614 Å^3
• 极化表面积: 80.06 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: 3
• Log P: -2.31
• LOG S: 0.52
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 7