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

• ChemBase编号: 423968
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C17H27N3O3/c1-12-6-14(7-13(2)18-12)17(23)20-9-15(16(10-20)11-22)8-19(3)4-5-21/h6-7,15-16,21-22H,4-5,8-11H2,1-3H3/t15-,16-/m1/s1
• InChIKey: FICWYFUJDUKACX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(2,6-dimethylpyridine-4-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(2,6-dimethylpyridine-4-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2,6-dimethylisonicotinoyl)-4-(hydroxymethyl)-3-pyrrolidinyl]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): -4.5921564
• LogD (pH = 7.4): -2.925432
• Log P: -1.31955
• 摩尔折射率: 90.119 cm^3
• 极化性: 34.419228 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.34
• LOG S: -1.71
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6