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

• ChemBase编号: 777015
• 分子式: C14H25N3O5S
• 平均质量: 347.4304
• 单一同位素质量: 347.15149192
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)CN(C2)CCCS(=O)(=O)N(C)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)CCCS(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C14H25N3O5S/c1-11(18)17-8-12-7-16(9-14(12,10-17)13(19)20)5-4-6-23(21,22)15(2)3/h12H,4-10H2,1-3H3,(H,19,20)/t12-,14-/m0/s1
• InChIKey: GTBDXADFLXEKEO-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8427103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.1044188
• LogD (pH = 7.4): -5.113197
• Log P: -5.104144
• 摩尔折射率: 84.8094 cm^3
• 极化性: 33.763058 Å^3
• 极化表面积: 98.23 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: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.82
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 5