2-({[(3R,4R)-4-(hydroxymethyl)-1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 683150
• 分子式: C18H23F3N4O3
• 平均质量: 400.3954296
• 单一同位素质量: 400.17222528
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C)c2)C(F)(F)F
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F)C
• InChI: InChI=1S/C18H23F3N4O3/c1-24(4-5-26)7-12-8-25(9-13(12)10-27)16(28)11-2-3-14-15(6-11)23-17(22-14)18(19,20)21/h2-3,6,12-13,26-27H,4-5,7-10H2,1H3,(H,22,23)/t12-,13-/m1/s1
• InChIKey: YWZHHWAHPLKEIB-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.54646
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.022904
• LogD (pH = 7.4): -1.4450203
• Log P: -0.48866403
• 摩尔折射率: 97.4543 cm^3
• 极化性: 37.217926 Å^3
• 极化表面积: 92.69 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: -0.82
• LOG S: -2.73
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7