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

• ChemBase编号: 612887
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nnnn1c1ccccc1)CC
• InChI: InChI=1S/C17H26N6O2/c1-2-21(8-9-24)10-14-11-22(12-15(14)13-25)17-18-19-20-23(17)16-6-4-3-5-7-16/h3-7,14-15,24-25H,2,8-13H2,1H3/t14-,15-/m1/s1
• InChIKey: OSOQMRPIRNMKDW-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19542
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8247118
• LogD (pH = 7.4): -1.4442093
• Log P: 0.5239158
• 摩尔折射率: 99.8065 cm^3
• 极化性: 37.250957 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.07
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8