(3aR,6aR)-2-cyclopentyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 528365
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1nc(on1)C)C(=O)O
• Canonical SMILES: Cc1onc(n1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-11-17-14(18-23-11)8-19-6-12-7-20(13-4-2-3-5-13)10-16(12,9-19)15(21)22/h12-13H,2-10H2,1H3,(H,21,22)/t12-,16-/m1/s1
• InChIKey: IWQQWFYAGFPTEI-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclopentyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8181524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.123071
• LogD (pH = 7.4): -1.9093351
• Log P: -1.9065042
• 摩尔折射率: 85.251 cm^3
• 极化性: 32.57831 Å^3
• 极化表面积: 82.7 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: 1
• Log P: 1.56
• LOG S: -4.94
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4