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

• ChemBase编号: 335909
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1nc(no1)CCOC)C(=O)O
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H28N4O4/c1-25-7-6-15-19-16(26-20-15)10-21-8-13-9-22(14-4-2-3-5-14)12-18(13,11-21)17(23)24/h13-14H,2-12H2,1H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: HUJNJIIPPOOBEB-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclopentyl-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: 2.7455163
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5515392
• LogD (pH = 7.4): -1.9609363
• Log P: -1.9456668
• 摩尔折射率: 96.4038 cm^3
• 极化性: 36.969193 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: 1.57
• LOG S: -5.27
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7