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

• ChemBase编号: 688254
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(n1)cccc2)CC
• InChI: InChI=1S/C20H27N3O3/c1-2-22(9-10-24)11-16-12-23(13-17(16)14-25)20(26)19-8-7-15-5-3-4-6-18(15)21-19/h3-8,16-17,24-25H,2,9-14H2,1H3/t16-,17-/m1/s1
• InChIKey: AFAJHQQJJPGNGL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(quinolin-2-ylcarbonyl)pyrrolidin-3-yl]methyl}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): -2.7808108
• LogD (pH = 7.4): -1.336194
• Log P: 0.535695
• 摩尔折射率: 101.3908 cm^3
• 极化性: 40.23375 Å^3
• 极化表面积: 76.9 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: -0.19
• LOG S: -2.95
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7