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

• ChemBase编号: 482371
• 分子式: C14H16N4O4S
• 平均质量: 336.36624
• 单一同位素质量: 336.08922601
• SMILES: [C@@]12([C@H](CN(C1)c1c(C#N)cccn1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: N#Cc1cccnc1N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H16N4O4S/c1-23(21,22)18-7-11-6-17(8-14(11,9-18)13(19)20)12-10(5-15)3-2-4-16-12/h2-4,11H,6-9H2,1H3,(H,19,20)/t11-,14-/m1/s1
• InChIKey: QEDYOLKFAPSEPW-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.242391
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6680932
• LogD (pH = 7.4): -4.22193
• Log P: -1.6148145
• 摩尔折射率: 81.9066 cm^3
• 极化性: 31.659266 Å^3
• 极化表面积: 114.6 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: 0.58
• LOG S: -2.02
• 极化表面积: 114.6 Å^2
• 可自由旋转的化学键: 2