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

• ChemBase编号: 829497
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCOc1c(CC)cccc1)C(=O)O
• Canonical SMILES: CCc1ccccc1OCCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C18H26N2O5S/c1-3-14-6-4-5-7-16(14)25-9-8-19-10-15-11-20(26(2,23)24)13-18(15,12-19)17(21)22/h4-7,15H,3,8-13H2,1-2H3,(H,21,22)/t15-,18-/m1/s1
• InChIKey: IHHHWZDCCGYYGW-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7850528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9594773
• LogD (pH = 7.4): -1.9795371
• Log P: -1.959593
• 摩尔折射率: 97.7243 cm^3
• 极化性: 38.977016 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.2
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6