2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 860021
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)c2ncc(cc2)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cn1)C)C
• InChI: InChI=1S/C16H25N3O3/c1-12-3-4-15(17-7-12)16(22)19-9-13(14(10-19)11-21)8-18(2)5-6-20/h3-4,7,13-14,20-21H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: RSBAYJCKFVQEOM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(5-methylpyridin-2-yl)carbonyl]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): -3.8826158
• LogD (pH = 7.4): -2.2878983
• Log P: -0.6830186
• 摩尔折射率: 85.6052 cm^3
• 极化性: 32.662518 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: -1.42
• LOG S: -1.54
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6