(3aR,6aS)-2-ethyl-1-oxo-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 414170
• 分子式: C16H17N3O4S
• 平均质量: 347.38888
• 单一同位素质量: 347.09397704
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C(=O)c2[nH]c3c(c2)scc3)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cc2c([nH]1)ccs2)C(=O)O
• InChI: InChI=1S/C16H17N3O4S/c1-2-18-7-16(15(22)23)8-19(6-9(16)13(18)20)14(21)11-5-12-10(17-11)3-4-24-12/h3-5,9,17H,2,6-8H2,1H3,(H,22,23)/t9-,16+/m0/s1
• InChIKey: AAUHXVCSXPQHBO-XXFAHNHDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-ethyl-1-oxo-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-2-ethyl-1-oxo-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-ethyl-1-oxo-5-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.7670026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.675323
• LogD (pH = 7.4): -2.4528937
• Log P: 0.1306885
• 摩尔折射率: 86.8751 cm^3
• 极化性: 33.943176 Å^3
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.43
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3