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

• ChemBase编号: 405362
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)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)cc(o2)C)C
• InChI: InChI=1S/C19H26N2O4/c1-13-7-15-8-14(3-4-18(15)25-13)19(24)21-10-16(17(11-21)12-23)9-20(2)5-6-22/h3-4,7-8,16-17,22-23H,5-6,9-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: QXWVUJDDWYWZEP-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2054877
• LogD (pH = 7.4): -1.6108125
• Log P: -0.0059331725
• 摩尔折射率: 97.0837 cm^3
• 极化性: 37.91147 Å^3
• 极化表面积: 77.15 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: -0.08
• LOG S: -2.97
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6