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

• ChemBase编号: 649913
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](C1)CO)CN(CCO)C)c1c(F)cccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H27FN4O2/c1-22(6-7-25)11-16-12-23(13-17(16)14-26)9-15-8-21-24(10-15)19-5-3-2-4-18(19)20/h2-5,8,10,16-17,25-26H,6-7,9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: CNSWPQDZBHIOFP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-{[1-(2-fluorophenyl)-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-(2-fluorophenyl)pyrazol-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-{[1-(2-fluorophenyl)-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): -4.2469974
• LogD (pH = 7.4): -1.6767238
• Log P: 0.5073069
• 摩尔折射率: 101.3419 cm^3
• 极化性: 39.04284 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: 0.79
• LOG S: -1.51
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 8