2-({[(3R,4R)-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 839080
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(C)nc2n1ccc(c2)C)CC
• InChI: InChI=1S/C20H30N4O3/c1-4-22(7-8-25)10-16-11-23(12-17(16)13-26)20(27)19-15(3)21-18-9-14(2)5-6-24(18)19/h5-6,9,16-17,25-26H,4,7-8,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: SYVYBTWZJGBKJE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0440392
• LogD (pH = 7.4): -2.529575
• Log P: -0.65671366
• 摩尔折射率: 107.2301 cm^3
• 极化性: 40.123432 Å^3
• 极化表面积: 81.31 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: 0.28
• LOG S: -3.48
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 7