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

• ChemBase编号: 466280
• 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(C(=O)c3sc(cc3)C)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(s1)C)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c1-11-3-4-13(23-11)14(19)18-8-12-7-17(5-6-22-2)9-16(12,10-18)15(20)21/h3-4,12H,5-10H2,1-2H3,(H,20,21)/t12-,16-/m1/s1
• InChIKey: PKUCBEGBYAOZKB-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6258507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6934108
• LogD (pH = 7.4): -1.6937808
• Log P: -1.6902874
• 摩尔折射率: 87.5891 cm^3
• 极化性: 33.378174 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5