1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 341838
• 分子式: C14H25N5O4S
• 平均质量: 359.4444
• 单一同位素质量: 359.16272531
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cc2nonc2C)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C14H25N5O4S/c1-9(2)11-7-19(8-13(11)17-24(21,22)18(4)5)14(20)6-12-10(3)15-23-16-12/h9,11,13,17H,6-8H2,1-5H3/t11-,13+/m0/s1
• InChIKey: RPLKWAKVRAZLQB-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.651185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97522223
• LogD (pH = 7.4): -0.9754338
• Log P: -0.97521806
• 摩尔折射率: 89.2666 cm^3
• 极化性: 34.92452 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.71
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 4