(3aR,5R,6S,7aS)-2-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 594340
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2C[C@H]3[C@@H](C2)C[C@@H]([C@@H](C3)O)O)cc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C20H23N3O4/c24-16-7-14-9-23(10-15(14)8-17(16)25)20(26)13-5-1-11(2-6-13)18-21-19(27-22-18)12-3-4-12/h1-2,5-6,12,14-17,24-25H,3-4,7-10H2/t14-,15+,16+,17-
• InChIKey: MQIVFVSTKBFKRZ-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4331145
• LogD (pH = 7.4): 1.4331146
• Log P: 1.4331148
• 摩尔折射率: 109.7119 cm^3
• 极化性: 37.82168 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.23
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3