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

• ChemBase编号: 357275
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1nc(no1)CCOC)C(=O)O
• Canonical SMILES: COCCc1noc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H30N4O4/c1-26-8-7-16-20-17(27-21-16)11-22-9-14-10-23(15-5-3-2-4-6-15)13-19(14,12-22)18(24)25/h14-15H,2-13H2,1H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: MATQITRTYMOWGA-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclohexyl-5-{[3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 2.8154383
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1392014
• LogD (pH = 7.4): -1.5410832
• Log P: -1.5251771
• 摩尔折射率: 101.0048 cm^3
• 极化性: 38.79983 Å^3
• 极化表面积: 91.93 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: 8
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.85
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7