2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 511113
• 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)CC(=O)Nc1nn(cc1)C)C(C)C)N(C)C
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H28N6O3S/c1-11(2)12-8-21(9-13(12)18-25(23,24)19(3)4)10-15(22)16-14-6-7-20(5)17-14/h6-7,11-13,18H,8-10H2,1-5H3,(H,16,17,22)/t12-,13+/m0/s1
• InChIKey: WWZRKKXFYIGVDJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-((3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-4-isopropylpyrrolidin-1-yl)-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.620982
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0016035
• LogD (pH = 7.4): -0.23591584
• Log P: -0.20791522
• 摩尔折射率: 109.2622 cm^3
• 极化性: 38.0539 Å^3
• 极化表面积: 99.57 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: 0.44
• LOG S: -2.29
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5