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

• ChemBase编号: 495067
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nnnn1c1ccccc1
• InChI: InChI=1S/C15H22N6O2S/c1-3-7-12-10-20(11-14(12)17-24(2,22)23)15-16-18-19-21(15)13-8-5-4-6-9-13/h4-6,8-9,12,14,17H,3,7,10-11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: GUFSGUIUYIBCJH-TZMCWYRMSA-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]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(1-phenyl-1H-tetrazol-5-yl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.465853
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.636524
• LogD (pH = 7.4): 1.6361979
• Log P: 1.6365284
• 摩尔折射率: 94.0744 cm^3
• 极化性: 36.137024 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.98
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5