N-[(3S,4R)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 533791
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1nnnn1c1ccccc1
• InChI: InChI=1S/C16H22N6O/c1-3-7-13-10-21(11-15(13)17-12(2)23)16-18-19-20-22(16)14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-11H2,1-2H3,(H,17,23)/t13-,15-/m1/s1
• InChIKey: YEHSEDLHEYXEOV-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1-phenyl-1H-tetrazol-5-yl)-4-propylpyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.493486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1414893
• LogD (pH = 7.4): 2.1414895
• Log P: 2.1414895
• 摩尔折射率: 90.4734 cm^3
• 极化性: 33.848022 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.64
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5