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

• ChemBase编号: 554360
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cn1ncc(c1)C)C
• InChI: InChI=1S/C15H26N4O3/c1-12-5-16-19(6-12)10-15(22)18-8-13(14(9-18)11-21)7-17(2)3-4-20/h5-6,13-14,20-21H,3-4,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: UZZYPNCHGHQLSH-ZIAGYGMSSA-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-(4-methyl-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-(4-methylpyrazol-1-yl)ethanone
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(4-methyl-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): -4.802597
• LogD (pH = 7.4): -3.207824
• Log P: -1.602936
• 摩尔折射率: 95.8659 cm^3
• 极化性: 32.43949 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: -1.15
• LOG S: -1.79
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7