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

• ChemBase编号: 565870
• 分子式: C13H22N2O4S
• 平均质量: 302.38978
• 单一同位素质量: 302.13002819
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CSC)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CSC)C(=O)O
• InChI: InChI=1S/C13H22N2O4S/c1-19-4-3-14-5-10-6-15(11(16)7-20-2)9-13(10,8-14)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)/t10-,13-/m1/s1
• InChIKey: MGBCAZZYWNHJEE-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3803988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4919329
• LogD (pH = 7.4): -3.4935853
• Log P: -3.490191
• 摩尔折射率: 77.4526 cm^3
• 极化性: 30.295586 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: -0.01
• LOG S: -2.71
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6