(3aR,6aR)-2-acetyl-N-[3-(pyridin-3-yloxy)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 610646
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCCOc1cnccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C17H24N4O3/c1-13(22)21-10-14-8-19-11-17(14,12-21)16(23)20-6-3-7-24-15-4-2-5-18-9-15/h2,4-5,9,14,19H,3,6-8,10-12H2,1H3,(H,20,23)/t14-,17-/m1/s1
• InChIKey: IUQUEKGOLGAKPA-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-N-[3-(pyridin-3-yloxy)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-acetyl-N-[3-(pyridin-3-yloxy)propyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-acetyl-N-[3-(pyridin-3-yloxy)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.25364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.109295
• LogD (pH = 7.4): -4.63523
• Log P: -1.8060466
• 摩尔折射率: 88.6138 cm^3
• 极化性: 34.72137 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.06
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6