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

• ChemBase编号: 653225
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: [C@@]12([C@H](C(=O)N(C1)Cc1nc(on1)C1CCCC1)CNC2)C(=O)O
• Canonical SMILES: O=C1N(Cc2noc(n2)C2CCCC2)C[C@@]2([C@H]1CNC2)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c20-13-10-5-16-7-15(10,14(21)22)8-19(13)6-11-17-12(23-18-11)9-3-1-2-4-9/h9-10,16H,1-8H2,(H,21,22)/t10-,15-/m0/s1
• InChIKey: ARUKQCCPXJDNRB-BONVTDFDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9591818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3875165
• LogD (pH = 7.4): -2.386809
• Log P: -2.386655
• 摩尔折射率: 79.8175 cm^3
• 极化性: 30.515831 Å^3
• 极化表面积: 108.56 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: 2
• Log P: 0.66
• LOG S: -2.1
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 4