(3aR,6aR)-2-(dimethylcarbamoyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 826666
• 分子式: C11H19N3O5S
• 平均质量: 305.35066
• 单一同位素质量: 305.10454172
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)N(C)C
• InChI: InChI=1S/C11H19N3O5S/c1-12(2)10(17)13-4-8-5-14(20(3,18)19)7-11(8,6-13)9(15)16/h8H,4-7H2,1-3H3,(H,15,16)/t8-,11-/m1/s1
• InChIKey: IMGDSOYCRKMYRY-LDYMZIIASA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(dimethylcarbamoyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(dimethylcarbamoyl)-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(dimethylamino)carbonyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.838362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.155492
• LogD (pH = 7.4): -5.734678
• Log P: -2.4903293
• 摩尔折射率: 70.2712 cm^3
• 极化性: 27.945288 Å^3
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.37
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 1