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

• ChemBase编号: 750169
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: [C@]12([C@@H](CN(C(=O)c3sc(cc3)CC)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(s1)CC)C(=O)O
• InChI: InChI=1S/C17H22N2O3S/c1-3-7-18-8-12-9-19(11-17(12,10-18)16(21)22)15(20)14-6-5-13(4-2)23-14/h3,5-6,12H,1,4,7-11H2,2H3,(H,21,22)/t12-,17-/m1/s1
• InChIKey: FVWLOHHGOCLUHE-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5710628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46835086
• LogD (pH = 7.4): -0.47387278
• Log P: -0.46573833
• 摩尔折射率: 90.2323 cm^3
• 极化性: 34.228573 Å^3
• 极化表面积: 60.85 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: 2.37
• LOG S: -3.66
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5