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

• ChemBase编号: 419610
• 分子式: C15H20N2O5S2
• 平均质量: 372.4597
• 单一同位素质量: 372.08136375
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cc(sc1)C(=O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H20N2O5S2/c1-10(18)13-3-11(7-23-13)4-16-5-12-6-17(24(2,21)22)9-15(12,8-16)14(19)20/h3,7,12H,4-6,8-9H2,1-2H3,(H,19,20)/t12-,15-/m1/s1
• InChIKey: QVGLTOSBGPNHGI-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0810425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3299468
• LogD (pH = 7.4): -3.5707462
• Log P: -3.3296938
• 摩尔折射率: 89.4352 cm^3
• 极化性: 35.362617 Å^3
• 极化表面积: 94.99 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: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -5.48
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4