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

• ChemBase编号: 551278
• 分子式: C15H28N6O3S
• 平均质量: 372.48622
• 单一同位素质量: 372.19435979
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CCc2nc([nH]n2)C)C1)C(C)C)N(C)C
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H28N6O3S/c1-10(2)12-8-21(9-13(12)19-25(23,24)20(4)5)15(22)7-6-14-16-11(3)17-18-14/h10,12-13,19H,6-9H2,1-5H3,(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: RXNSBMJGNDLJNE-QWHCGFSZSA-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]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 9.118335
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33374715
• LogD (pH = 7.4): -0.3409394
• Log P: -0.33294514
• 摩尔折射率: 96.1888 cm^3
• 极化性: 37.521076 Å^3
• 极化表面积: 111.29 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: 2
• Log P: -0.57
• LOG S: -2.74
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 5