dimethyl({[(3S,4R)-1-(6-methylpyridazin-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 748411
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nnc(cc2)C)C1)C(C)C)N(C)C
• Canonical SMILES: Cc1ccc(nn1)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C14H25N5O2S/c1-10(2)12-8-19(14-7-6-11(3)15-16-14)9-13(12)17-22(20,21)18(4)5/h6-7,10,12-13,17H,8-9H2,1-5H3/t12-,13+/m0/s1
• InChIKey: WTOMORLAFRPZPQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-1-(6-methylpyridazin-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(6-methyl-3-pyridazinyl)-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.620626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24440277
• LogD (pH = 7.4): 0.2763303
• Log P: 0.27698752
• 摩尔折射率: 88.7933 cm^3
• 极化性: 34.161694 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.08
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3