2-({[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 400478
• 分子式: C17H24ClN3O2S
• 平均质量: 369.90936
• 单一同位素质量: 369.1277757
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCO)CC)nc2c(s1)cc(cc2)Cl
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc2c(s1)cc(cc2)Cl)CC
• InChI: InChI=1S/C17H24ClN3O2S/c1-2-20(5-6-22)8-12-9-21(10-13(12)11-23)17-19-15-4-3-14(18)7-16(15)24-17/h3-4,7,12-13,22-23H,2,5-6,8-11H2,1H3/t12-,13-/m1/s1
• InChIKey: AINAYIICDZUUML-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.1954365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1182675
• LogD (pH = 7.4): 0.26261887
• Log P: 2.230762
• 摩尔折射率: 98.7471 cm^3
• 极化性: 39.078205 Å^3
• 极化表面积: 59.83 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7