2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 669710
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)cccn2)CC
• InChI: InChI=1S/C20H27N3O3/c1-2-22(8-9-24)11-17-12-23(13-18(17)14-25)20(26)16-5-6-19-15(10-16)4-3-7-21-19/h3-7,10,17-18,24-25H,2,8-9,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: DYBHTPBBYQNWCF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(quinolin-6-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): -3.1799273
• LogD (pH = 7.4): -1.7222145
• Log P: 0.14984472
• 摩尔折射率: 101.7628 cm^3
• 极化性: 40.22619 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: -0.55
• LOG S: -2.65
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7