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

• ChemBase编号: 852921
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1sccc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1cccs1)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c19-6-5-17-8-12-9-18(11-16(12,10-17)15(21)22)14(20)4-3-13-2-1-7-23-13/h1-2,7,12,19H,3-6,8-11H2,(H,21,22)/t12-,16-/m1/s1
• InChIKey: MXIFFAOKJZAPDK-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6935384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.557907
• LogD (pH = 7.4): -2.557692
• Log P: -2.5542443
• 摩尔折射率: 86.588 cm^3
• 极化性: 33.575058 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: 1.24
• LOG S: -2.73
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6