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

• ChemBase编号: 665337
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: n1c(N2C[C@@H](NS(=O)(=O)C)[C@@H](C2)CCC)onc1c1ccccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H22N4O3S/c1-3-7-13-10-20(11-14(13)19-24(2,21)22)16-17-15(18-23-16)12-8-5-4-6-9-12/h4-6,8-9,13-14,19H,3,7,10-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: AWLOZTCOCODOPI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.418494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0285463
• LogD (pH = 7.4): 3.0281723
• Log P: 3.0285523
• 摩尔折射率: 103.1667 cm^3
• 极化性: 36.191887 Å^3
• 极化表面积: 88.33 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: 2.0
• LOG S: -3.46
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5