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

• ChemBase编号: 785239
• 分子式: C16H30N4O2
• 平均质量: 310.435
• 单一同位素质量: 310.23687622
• SMILES: c1(c(nn(c1)CC)C)CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cn(nc1C)CC)C
• InChI: InChI=1S/C16H30N4O2/c1-4-20-11-14(13(2)17-20)8-19-9-15(16(10-19)12-22)7-18(3)5-6-21/h11,15-16,21-22H,4-10,12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: BCIOLAIQYSPMTC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)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): -5.733478
• LogD (pH = 7.4): -3.0798128
• Log P: -0.80517536
• 摩尔折射率: 101.0073 cm^3
• 极化性: 34.477234 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: -0.57
• LOG S: 0.03
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 8