(3aR,6aS)-2-ethyl-1-oxo-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 473355
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C(=O)c2c3n(nc2)cccc3)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cnn2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H18N4O4/c1-2-19-9-17(16(24)25)10-20(8-12(17)15(19)23)14(22)11-7-18-21-6-4-3-5-13(11)21/h3-7,12H,2,8-10H2,1H3,(H,24,25)/t12-,17+/m0/s1
• InChIKey: PORRJWHDLAQMJH-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-ethyl-1-oxo-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-2-ethyl-1-oxo-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-ethyl-1-oxo-5-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7346911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0111513
• LogD (pH = 7.4): -3.5363529
• Log P: -0.24468549
• 摩尔折射率: 98.9411 cm^3
• 极化性: 33.7098 Å^3
• 极化表面积: 95.22 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: 1
• Log P: -0.21
• LOG S: -2.83
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 3