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

• ChemBase编号: 411913
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1nc(no1)CC)C(=O)O
• Canonical SMILES: CCc1noc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-2-15-19-16(25-20-15)10-21-8-13-9-22(14-6-4-3-5-7-14)12-18(13,11-21)17(23)24/h13-14H,2-12H2,1H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: FCEGFAQKBISIPV-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8179388
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4554604
• LogD (pH = 7.4): -0.8535254
• Log P: -0.8374221
• 摩尔折射率: 94.4789 cm^3
• 极化性: 36.241745 Å^3
• 极化表面积: 82.7 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: 7
• 质子供体: 1
• Log P: 2.65
• LOG S: -6.07
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5