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

• ChemBase编号: 407204
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)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)c1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-13-14(2)22-19-8-15(4-5-18(19)21-13)20(27)24-10-16(17(11-24)12-26)9-23(3)6-7-25/h4-5,8,16-17,25-26H,6-7,9-12H2,1-3H3/t16-,17-/m1/s1
• InChIKey: OSWVGTSFAXIHHY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(2,3-dimethylquinoxalin-6-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): -3.9756753
• LogD (pH = 7.4): -2.3809254
• Log P: -0.776045
• 摩尔折射率: 103.6683 cm^3
• 极化性: 41.024845 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: -0.95
• LOG S: -2.41
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6