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

• ChemBase编号: 538205
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1nonc1C)C(=O)O
• Canonical SMILES: Cc1nonc1CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-12-15(19-24-18-12)9-20-7-13-8-21(14-5-3-2-4-6-14)11-17(13,10-20)16(22)23/h13-14H,2-11H2,1H3,(H,22,23)/t13-,17-/m0/s1
• InChIKey: QDUMYGTZWUGOJA-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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: 2.9193542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7306945
• LogD (pH = 7.4): -1.9845167
• Log P: -1.9594764
• 摩尔折射率: 89.7244 cm^3
• 极化性: 34.413406 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: 1.73
• LOG S: -5.19
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4