(3aS,6aS)-2-(dimethylsulfamoyl)-5-(6-methylpyridazin-3-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 319174
• 分子式: C14H21N5O4S
• 平均质量: 355.41264
• 单一同位素质量: 355.13142518
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)N(C)C)C1)CN(C2)c1nnc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(nn1)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C14H21N5O4S/c1-10-4-5-12(16-15-10)18-6-11-7-19(24(22,23)17(2)3)9-14(11,8-18)13(20)21/h4-5,11H,6-9H2,1-3H3,(H,20,21)/t11-,14-/m0/s1
• InChIKey: NKSASABRYISZOI-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylsulfamoyl)-5-(6-methylpyridazin-3-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylsulfamoyl)-5-(6-methylpyridazin-3-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)sulfonyl]-5-(6-methyl-3-pyridazinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5791464
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.2806687
• LogD (pH = 7.4): -4.7377295
• Log P: -2.458039
• 摩尔折射率: 89.2079 cm^3
• 极化性: 34.066433 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.98
• LOG S: -1.01
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 2