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

• ChemBase编号: 515988
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(c2c3c(onc3C)ncn2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1c(C)no2)CC
• InChI: InChI=1S/C16H25N5O3/c1-3-20(4-5-22)6-12-7-21(8-13(12)9-23)15-14-11(2)19-24-16(14)18-10-17-15/h10,12-13,22-23H,3-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: WEDFJSLTEFLGEH-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19546
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.996891
• LogD (pH = 7.4): -2.612759
• Log P: -0.6445558
• 摩尔折射率: 92.6899 cm^3
• 极化性: 34.77958 Å^3
• 极化表面积: 98.75 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: 7
• 质子供体: 2
• Log P: -1.03
• LOG S: 0.24
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 7