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

• ChemBase编号: 780489
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1nonc1C)CN(C2)CCCCC)C(=O)O
• Canonical SMILES: CCCCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1nonc1C)C(=O)O
• InChI: InChI=1S/C17H26N4O4/c1-3-4-5-6-20-8-13-9-21(11-17(13,10-20)16(23)24)15(22)7-14-12(2)18-25-19-14/h13H,3-11H2,1-2H3,(H,23,24)/t13-,17-/m0/s1
• InChIKey: VORXAUMOEKGXIW-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5815933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.35212
• LogD (pH = 7.4): -2.3484766
• Log P: -2.3481793
• 摩尔折射率: 91.7155 cm^3
• 极化性: 34.87754 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.98
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7