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

• ChemBase编号: 769257
• 分子式: C16H30N4O2
• 平均质量: 310.435
• 单一同位素质量: 310.23687622
• SMILES: c1(c(n(nc1C)C)C)CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C16H30N4O2/c1-12-16(13(2)19(4)17-12)10-20-8-14(15(9-20)11-22)7-18(3)5-6-21/h14-15,21-22H,5-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: WOPHVXRHBDPZAT-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.0952854
• LogD (pH = 7.4): -3.3968105
• Log P: -0.962422
• 摩尔折射率: 101.4084 cm^3
• 极化性: 34.399315 Å^3
• 极化表面积: 64.76 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: -0.64
• LOG S: 0.09
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 7