methyl (2S,4R)-4-(dimethylamino)-1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 726311
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: S(=O)(=O)(N1[C@@H](C[C@H](C1)N(C)C)C(=O)OC)c1c2c(nsn2)ccc1C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1c(C)ccc2c1nsn2)N(C)C
• InChI: InChI=1S/C15H20N4O4S2/c1-9-5-6-11-13(17-24-16-11)14(9)25(21,22)19-8-10(18(2)3)7-12(19)15(20)23-4/h5-6,10,12H,7-8H2,1-4H3/t10-,12+/m1/s1
• InChIKey: NUACOTDYKBLHPO-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-(5-methyl-2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.26658815
• LogD (pH = 7.4): 1.2527248
• Log P: 1.4863592
• 摩尔折射率: 94.7176 cm^3
• 极化性: 38.216457 Å^3
• 极化表面积: 92.7 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: 7
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.07
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4