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

• ChemBase编号: 572068
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c[nH]nc1c1cccc(c1)OC)C
• InChI: InChI=1S/C20H28N4O4/c1-23(6-7-25)10-15-11-24(12-16(15)13-26)20(27)18-9-21-22-19(18)14-4-3-5-17(8-14)28-2/h3-5,8-9,15-16,25-26H,6-7,10-13H2,1-2H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: ODMBFDJYVWYRPA-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6293545
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3845954
• LogD (pH = 7.4): -1.7901391
• Log P: -0.3191278
• 摩尔折射率: 108.0077 cm^3
• 极化性: 42.056946 Å^3
• 极化表面积: 101.92 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: 6
• 质子供体: 3
• Log P: -1.1
• LOG S: -2.4
• 极化表面积: 101.92 Å^2
• 可自由旋转的化学键: 8