(3aR,6aS)-1-oxo-5-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]acetyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 546330
• 分子式: C16H16N6O4
• 平均质量: 356.33604
• 单一同位素质量: 356.12330302
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C(=O)Cc1nc(n[nH]1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)Cc1[nH]nc(n1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C16H16N6O4/c23-12(5-11-19-13(21-20-11)9-1-3-17-4-2-9)22-6-10-14(24)18-7-16(10,8-22)15(25)26/h1-4,10H,5-8H2,(H,18,24)(H,25,26)(H,19,20,21)/t10-,16+/m0/s1
• InChIKey: WNFQDVJUBMJCPI-MGPLVRAMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8905334
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.70476
• LogD (pH = 7.4): -4.389069
• Log P: -1.3442028
• 摩尔折射率: 99.0202 cm^3
• 极化性: 33.822613 Å^3
• 极化表面积: 141.17 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: 7
• 质子供体: 3
• Log P: -1.58
• LOG S: -1.76
• 极化表面积: 141.17 Å^2
• 可自由旋转的化学键: 4