(3aR,6aR)-2-(2-methoxyethyl)-5-[2-(methylsulfanyl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 858295
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(SC)cccc3)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1SC)C(=O)O
• InChI: InChI=1S/C18H24N2O4S/c1-24-8-7-19-9-13-10-20(12-18(13,11-19)17(22)23)16(21)14-5-3-4-6-15(14)25-2/h3-6,13H,7-12H2,1-2H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: LXOBZYODFKEKAH-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1410995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6224092
• LogD (pH = 7.4): -1.6255779
• Log P: -1.6214645
• 摩尔折射率: 98.4018 cm^3
• 极化性: 37.769833 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.49
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6