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

• ChemBase编号: 653972
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C(=O)c2n(ncc2)CCC)C1)C(=O)O
• Canonical SMILES: CCCn1nccc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2=O)CC=C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-3-7-19-10-17(16(24)25)11-20(9-12(17)14(19)22)15(23)13-5-6-18-21(13)8-4-2/h3,5-6,12H,1,4,7-11H2,2H3,(H,24,25)/t12-,17+/m0/s1
• InChIKey: ISFXRJAVSBCIKW-YVEFUNNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8127692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8639191
• LogD (pH = 7.4): -3.4299657
• Log P: -0.17298926
• 摩尔折射率: 101.4888 cm^3
• 极化性: 33.969448 Å^3
• 极化表面积: 95.74 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.59
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6