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

• ChemBase编号: 845090
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1cc2c(occ2)cc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)cco2)C
• InChI: InChI=1S/C18H26N2O3/c1-19(5-6-21)10-16-11-20(12-17(16)13-22)9-14-2-3-18-15(8-14)4-7-23-18/h2-4,7-8,16-17,21-22H,5-6,9-13H2,1H3/t16-,17-/m1/s1
• InChIKey: KBTIRUJZBGBSSU-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.697922
• LogD (pH = 7.4): -1.9997644
• Log P: 0.43790984
• 摩尔折射率: 91.6049 cm^3
• 极化性: 36.685863 Å^3
• 极化表面积: 60.08 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: 0.94
• LOG S: -1.32
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 7