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

• ChemBase编号: 714380
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1sc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(s1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H20N2O4S2/c1-10-3-4-12(21-10)7-15-5-11-6-16(22(2,19)20)9-14(11,8-15)13(17)18/h3-4,11H,5-9H2,1-2H3,(H,17,18)/t11-,14-/m1/s1
• InChIKey: HBDYFWVAZTVCGM-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.572556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2793398
• LogD (pH = 7.4): -2.2844863
• Log P: -2.2767076
• 摩尔折射率: 84.0887 cm^3
• 极化性: 33.32845 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.92
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3