(3aR,6aS)-N-(6-phenoxypyridin-3-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 564034
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)Nc2cnc(Oc3ccccc3)cc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C18H20N4O2/c23-18(22-11-13-8-19-9-14(13)12-22)21-15-6-7-17(20-10-15)24-16-4-2-1-3-5-16/h1-7,10,13-14,19H,8-9,11-12H2,(H,21,23)/t13-,14+
• InChIKey: PSHNAPFGRQQXDS-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-(6-phenoxypyridin-3-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-(6-phenoxypyridin-3-yl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-(6-phenoxypyridin-3-yl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8487943
• LogD (pH = 7.4): -1.7368709
• Log P: 1.1800928
• 摩尔折射率: 92.1033 cm^3
• 极化性: 35.053463 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.25
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3