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

• ChemBase编号: 763529
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(CC)cccc1)C(=O)O
• Canonical SMILES: CCc1ccccc1CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H24N2O4S/c1-3-13-6-4-5-7-14(13)8-18-9-15-10-19(24(2,22)23)12-17(15,11-18)16(20)21/h4-7,15H,3,8-12H2,1-2H3,(H,20,21)/t15-,17-/m1/s1
• InChIKey: LTUKJOIDWIWQCK-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2264626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8802303
• LogD (pH = 7.4): -1.8850226
• Log P: -1.8791076
• 摩尔折射率: 91.7847 cm^3
• 极化性: 36.43093 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.7
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4