(3aR,6aR)-2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 569235
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@@]12(CN(C(=O)C(Oc3cc4c(cc3)CCC4)(C)C)C[C@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)N1C[C@@H]2[C@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-19(2,26-16-7-6-13-4-3-5-14(13)8-16)17(23)22-10-15-9-21-11-20(15,12-22)18(24)25/h6-8,15,21H,3-5,9-12H2,1-2H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: QNKMMLSFADAXRD-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1758556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6561867
• LogD (pH = 7.4): -0.6545795
• Log P: -0.6545656
• 摩尔折射率: 96.6847 cm^3
• 极化性: 37.712986 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4