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

• ChemBase编号: 363049
• 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(C(=O)c2cc(sc2)CC)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1csc(c1)CC)C(=O)O
• InChI: InChI=1S/C17H20N2O4S/c1-3-5-18-9-17(16(22)23)10-19(7-13(17)15(18)21)14(20)11-6-12(4-2)24-8-11/h3,6,8,13H,1,4-5,7,9-10H2,2H3,(H,22,23)/t13-,17+/m0/s1
• InChIKey: DOGCGOIZLYWGQI-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.359778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30187604
• LogD (pH = 7.4): -1.4479892
• Log P: 1.4706906
• 摩尔折射率: 90.1214 cm^3
• 极化性: 33.97308 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.26
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5