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

• ChemBase编号: 502986
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(=O)c2nc(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(n1)C)C
• InChI: InChI=1S/C16H26N4O3/c1-11-6-15(18-12(2)17-11)16(23)20-8-13(14(9-20)10-22)7-19(3)4-5-21/h6,13-14,21-22H,4-5,7-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: NXPAOQWRQMNMIO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.457291
• LogD (pH = 7.4): -2.799734
• Log P: -1.1933689
• 摩尔折射率: 88.6011 cm^3
• 极化性: 33.55878 Å^3
• 极化表面积: 89.79 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: 6
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.44
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6