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

• ChemBase编号: 653877
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C16H24N6O2/c1-20(7-8-23)9-13-10-21(11-14(13)12-24)16-17-18-19-22(16)15-5-3-2-4-6-15/h2-6,13-14,23-24H,7-12H2,1H3/t13-,14-/m1/s1
• InChIKey: XNJNRKZORGCYDD-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195642
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0796578
• LogD (pH = 7.4): -1.5341911
• Log P: 0.16710788
• 摩尔折射率: 95.0579 cm^3
• 极化性: 35.41301 Å^3
• 极化表面积: 90.54 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: -0.48
• LOG S: -1.52
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7