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

• ChemBase编号: 624228
• 分子式: C12H22N4O3S
• 平均质量: 302.39308
• 单一同位素质量: 302.14126158
• SMILES: c1(nc(on1)CC)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1noc(n1)CC
• InChI: InChI=1S/C12H22N4O3S/c1-4-6-9-7-16(8-10(9)15-20(3,17)18)12-13-11(5-2)19-14-12/h9-10,15H,4-8H2,1-3H3/t9-,10-/m1/s1
• InChIKey: MTNPYKFBURWQRR-NXEZZACHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.434309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0952606
• LogD (pH = 7.4): 1.094911
• Log P: 1.0952663
• 摩尔折射率: 77.2959 cm^3
• 极化性: 29.60261 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: 0.34
• LOG S: -3.01
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5