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

• ChemBase编号: 410323
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1onc(c1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1onc(c1)C)C
• InChI: InChI=1S/C14H25N3O3/c1-11-5-14(20-15-11)9-17-7-12(13(8-17)10-19)6-16(2)3-4-18/h5,12-13,18-19H,3-4,6-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: OJWLOCGZMSZUGM-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.19615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.9306917
• LogD (pH = 7.4): -3.440342
• Log P: -1.3052969
• 摩尔折射率: 78.6748 cm^3
• 极化性: 30.0713 Å^3
• 极化表面积: 72.97 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: 6
• 质子供体: 2
• Log P: -1.19
• LOG S: 0.55
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 7