(3aR,6aR)-2-(oxan-4-yl)-5-(pyridazine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 476711
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1nnccc1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1cccnn1)C1CCOCC1
• InChI: InChI=1S/C17H22N4O4/c22-15(14-2-1-5-18-19-14)21-9-12-8-20(13-3-6-25-7-4-13)10-17(12,11-21)16(23)24/h1-2,5,12-13H,3-4,6-11H2,(H,23,24)/t12-,17-/m1/s1
• InChIKey: HYXRMTWRVVMDLK-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(oxan-4-yl)-5-(pyridazine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(oxan-4-yl)-5-(pyridazine-3-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(3-pyridazinylcarbonyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8045862
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.053883
• LogD (pH = 7.4): -4.053256
• Log P: -4.0532146
• 摩尔折射率: 90.4093 cm^3
• 极化性: 34.130566 Å^3
• 极化表面积: 95.86 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: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.13
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3