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

• ChemBase编号: 827298
• 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)CCSC)CN(C2)CCO)C(=O)O
• Canonical SMILES: CSCCC(=O)N1C[C@@H]2[C@](C1)(CN(C2)CCO)C(=O)O
• InChI: InChI=1S/C13H22N2O4S/c1-20-5-2-11(17)15-7-10-6-14(3-4-16)8-13(10,9-15)12(18)19/h10,16H,2-9H2,1H3,(H,18,19)/t10-,13-/m1/s1
• InChIKey: XAILBJAGYOKFLL-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3820229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6902325
• LogD (pH = 7.4): -3.6928277
• Log P: -3.68851
• 摩尔折射率: 77.3024 cm^3
• 极化性: 30.223751 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 0.2
• LOG S: -2.89
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6