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

• ChemBase编号: 570437
• 分子式: C13H24N4O3S2
• 平均质量: 348.48466
• 单一同位素质量: 348.12898265
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc(no1)CSC)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1onc(n1)CSC
• InChI: InChI=1S/C13H24N4O3S2/c1-4-5-10-6-17(7-11(10)16-22(3,18)19)8-13-14-12(9-21-2)15-20-13/h10-11,16H,4-9H2,1-3H3/t10-,11-/m1/s1
• InChIKey: LDXUHAOMPKHUHV-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.58269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2523278
• LogD (pH = 7.4): 0.9237368
• Log P: 0.94508207
• 摩尔折射率: 88.828 cm^3
• 极化性: 34.94127 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.86
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7