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

• ChemBase编号: 448098
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C17H30N4O3/c1-12-13(2)18-21(14(12)3)10-17(24)20-8-15(16(9-20)11-23)7-19(4)5-6-22/h15-16,22-23H,5-11H2,1-4H3/t15-,16-/m1/s1
• InChIKey: WAINJUSCFUJTAF-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4738107
• LogD (pH = 7.4): -2.8769197
• Log P: -1.2720046
• 摩尔折射率: 105.6071 cm^3
• 极化性: 35.953728 Å^3
• 极化表面积: 81.83 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: -0.23
• LOG S: -2.78
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7