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

• ChemBase编号: 761447
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: [C@]12([C@@H](CN(C1)Cc1nonc1C)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1nonc1C)C(=O)O
• InChI: InChI=1S/C13H20N4O4/c1-9-11(15-21-14-9)6-17-5-10-4-16(2-3-18)7-13(10,8-17)12(19)20/h10,18H,2-8H2,1H3,(H,19,20)/t10-,13-/m1/s1
• InChIKey: YTXSXHCFYLBLMC-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6531322
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.253617
• LogD (pH = 7.4): -4.477688
• Log P: -4.461915
• 摩尔折射率: 75.0025 cm^3
• 极化性: 28.483183 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.92
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5