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

• ChemBase编号: 624000
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C17H23N3O3S/c1-19(4-5-21)7-13-8-20(9-14(13)10-22)17(23)12-2-3-15-16(6-12)24-11-18-15/h2-3,6,11,13-14,21-22H,4-5,7-10H2,1H3/t13-,14-/m1/s1
• InChIKey: SZUNYPBTMJEDQM-ZIAGYGMSSA-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}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(1,3-benzothiazol-6-ylcarbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4240198
• LogD (pH = 7.4): -1.8292723
• Log P: -0.22439195
• 摩尔折射率: 94.1636 cm^3
• 极化性: 37.080223 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.2
• LOG S: -2.03
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6