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

• ChemBase编号: 583715
• 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(C1)C(=O)CCCn1ncnc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)CCCn1ncnc1)C
• InChI: InChI=1S/C15H28N6O3S/c1-12(2)13-8-20(9-14(13)18-25(23,24)19(3)4)15(22)6-5-7-21-11-16-10-17-21/h10-14,18H,5-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: AVTIFSDRQLYQPH-UONOGXRCSA-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]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.651285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97428393
• LogD (pH = 7.4): -0.97425324
• Log P: -0.9740345
• 摩尔折射率: 106.9854 cm^3
• 极化性: 37.597126 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.59
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6