2-[ethyl({[(3S,4R)-4-(hydroxymethyl)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 429062
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: c1(c(n(nc1C)C)C)CN1C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(C)nn(c1C)C)CC
• InChI: InChI=1S/C17H32N4O2/c1-5-20(6-7-22)8-15-9-21(10-16(15)12-23)11-17-13(2)18-19(4)14(17)3/h15-16,22-23H,5-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: GACDMDMWHDVKGV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3S,4R)-4-(hydroxymethyl)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3S,4R)-4-(hydroxymethyl)-1-[(trimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-[ethyl({(3S*,4R*)-4-(hydroxymethyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.1959305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.814936
• LogD (pH = 7.4): -3.217418
• Log P: -0.60561407
• 摩尔折射率: 106.157 cm^3
• 极化性: 36.23917 Å^3
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -0.32
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 8