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

• ChemBase编号: 712432
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)C(=O)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H22N2O6S/c1-25-14-5-3-12(4-6-14)7-15(20)18-8-13-9-19(26(2,23)24)11-17(13,10-18)16(21)22/h3-6,13H,7-11H2,1-2H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: QRTQYOKUYOLTRQ-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7382224
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6893485
• LogD (pH = 7.4): -4.217137
• Log P: -0.92746735
• 摩尔折射率: 92.9862 cm^3
• 极化性: 36.973072 Å^3
• 极化表面积: 104.22 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: 0.74
• LOG S: -2.62
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 4