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

• ChemBase编号: 847390
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C(=O)c2n[nH]c3c2CCC3)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1n[nH]c2c1CCC2)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-2-6-20-8-17(16(24)25)9-21(7-11(17)14(20)22)15(23)13-10-4-3-5-12(10)18-19-13/h2,11H,1,3-9H2,(H,18,19)(H,24,25)/t11-,17+/m0/s1
• InChIKey: WFWCBUBBQZRACR-APPDUMDISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-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-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-allyl-1-oxo-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.899828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5444742
• LogD (pH = 7.4): -3.152176
• Log P: 0.061632734
• 摩尔折射率: 89.6634 cm^3
• 极化性: 33.190548 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.76
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 4