(3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[3-(thiophen-3-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 638360
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)CCc1cscc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1cscc1)C(=O)O
• InChI: InChI=1S/C17H20N2O4S/c1-2-6-18-10-17(16(22)23)11-19(8-13(17)15(18)21)14(20)4-3-12-5-7-24-9-12/h2,5,7,9,13H,1,3-4,6,8,10-11H2,(H,22,23)/t13-,17+/m0/s1
• InChIKey: GUZCAXXWVKGQLU-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[3-(thiophen-3-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[3-(thiophen-3-yl)propanoyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-1-oxo-5-[3-(3-thienyl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.629408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11953206
• LogD (pH = 7.4): -1.8965801
• Log P: 0.80499524
• 摩尔折射率: 89.1935 cm^3
• 极化性: 34.242493 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.33
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6