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

• ChemBase编号: 386920
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)scn2)CC
• InChI: InChI=1S/C18H25N3O3S/c1-2-20(5-6-22)8-14-9-21(10-15(14)11-23)18(24)13-3-4-16-17(7-13)25-12-19-16/h3-4,7,12,14-15,22-23H,2,5-6,8-11H2,1H3/t14-,15-/m1/s1
• InChIKey: YEISUVQVTZTGIP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(1,3-benzothiazol-6-ylcarbonyl)-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): -3.1841593
• LogD (pH = 7.4): -1.7394743
• Log P: 0.13241601
• 摩尔折射率: 98.9122 cm^3
• 极化性: 38.918396 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: -0.67
• LOG S: -2.59
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7