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

• ChemBase编号: 650806
• 分子式: C13H17ClN2O4S2
• 平均质量: 364.86808
• 单一同位素质量: 364.03182671
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1sc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(s1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C13H17ClN2O4S2/c1-22(19,20)16-5-9-4-15(6-10-2-3-11(14)21-10)7-13(9,8-16)12(17)18/h2-3,9H,4-8H2,1H3,(H,17,18)/t9-,13-/m1/s1
• InChIKey: SPZHGTCJIXPMLK-NOZJJQNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3013906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1368678
• LogD (pH = 7.4): -2.227694
• Log P: -2.1382756
• 摩尔折射率: 82.9971 cm^3
• 极化性: 33.58047 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: 1.51
• LOG S: -5.22
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3