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

• ChemBase编号: 341062
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: n1c(noc1C1CCCC1)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H28N4O3S/c1-3-6-13-9-20(10-14(13)19-24(2,21)22)11-15-17-16(23-18-15)12-7-4-5-8-12/h12-14,19H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: RMYRZVSPDBKRRJ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.58274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6179626
• LogD (pH = 7.4): 1.9425347
• Log P: 1.9490327
• 摩尔折射率: 92.949 cm^3
• 极化性: 36.57666 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.64
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6