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

• ChemBase编号: 642502
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: N1(C(=O)Cn2nc(cc2)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cn1ccc(n1)C)CC
• InChI: InChI=1S/C16H28N4O3/c1-3-18(6-7-21)8-14-9-19(10-15(14)12-22)16(23)11-20-5-4-13(2)17-20/h4-5,14-15,21-22H,3,6-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: GZACLUVCDWRGOK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.19542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.9455695
• LogD (pH = 7.4): -3.5000873
• Log P: -1.6281793
• 摩尔折射率: 100.1648 cm^3
• 极化性: 34.271076 Å^3
• 极化表面积: 81.83 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: -0.62
• LOG S: -2.35
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 8