(3aR,6aS)-1-oxo-5-[4-(1H-pyrazol-3-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 512378
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(c3n[nH]cc3)cc1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1ccc(cc1)c1n[nH]cc1)C(=O)O
• InChI: InChI=1S/C17H16N4O4/c22-14-12-7-21(9-17(12,8-18-14)16(24)25)15(23)11-3-1-10(2-4-11)13-5-6-19-20-13/h1-6,12H,7-9H2,(H,18,22)(H,19,20)(H,24,25)/t12-,17+/m0/s1
• InChIKey: QOTPLTQLJAQVIY-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-1-oxo-5-[4-(1H-pyrazol-3-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-1-oxo-5-[4-(1H-pyrazol-3-yl)benzoyl]-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-1-oxo-5-[4-(1H-pyrazol-3-yl)benzoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.93756
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5937165
• LogD (pH = 7.4): -3.2150745
• Log P: -0.11136347
• 摩尔折射率: 87.8275 cm^3
• 极化性: 34.116043 Å^3
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.35
• LOG S: -1.84
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 3