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

• ChemBase编号: 511828
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccnc(c1)CC)C
• InChI: InChI=1S/C17H27N3O3/c1-3-16-8-13(4-5-18-16)17(23)20-10-14(15(11-20)12-22)9-19(2)6-7-21/h4-5,8,14-15,21-22H,3,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: VWGJDPKTNITERY-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9600358
• LogD (pH = 7.4): -2.3553925
• Log P: -0.75038433
• 摩尔折射率: 90.1544 cm^3
• 极化性: 34.493423 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: -1.27
• LOG S: -1.77
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7